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International
Tables for Crystallography Volume G Definition and exchange of crystallographic data Edited by J. R. Hester and B. McMahon © International Union of Crystallography 2026 |
International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011 Chapter 4.2 Core dictionary (coreCIF) |
Expanded view
View CIF syntax
DIFFRACTION
CIF
The dictionary group encompassing the core diffraction data items defined and used within the Crystallographic Information Framework (CIF).
DIFFRN
CIF
Data items in the DIFFRN category record details about the intensity measurements.
_diffrn.ambient_environment
CIF
The gas or liquid surrounding the sample, if not air.
Also known as: _diffrn_ambient_environment
Examples:
He
vacuum
mother liquor
_diffrn.ambient_pressure
CIF
The mean hydrostatic pressure at which intensities were measured.
Also known as: _diffrn_ambient_pressure
_diffrn.ambient_pressure_su
CIF
Standard uncertainty of _diffrn.ambient_pressure.
Also known as: _diffrn_ambient_pressure_su, _diffrn.ambient_pressure_esd
_diffrn.ambient_pressure_gt
CIF
The mean hydrostatic pressure above which intensities were measured. Use with _diffrn.ambient_pressure_lt allows for a pressure range to be given. _diffrn.ambient_pressure should be used in preference to this item when possible.
Also known as: _diffrn_ambient_pressure_gt
_diffrn.ambient_pressure_lt
CIF
The mean hydrostatic pressure below which intensities were measured. Use with _diffrn.ambient_pressure_gt allows for a pressure range to be given. _diffrn.ambient_pressure should be used in preference to this item when possible.
Also known as: _diffrn_ambient_pressure_lt
_diffrn.ambient_temperature
CIF
The mean temperature at which intensities were measured.
Also known as: _diffrn_ambient_temperature, _diffrn_ambient_temp, _diffrn.ambient_temp
_diffrn.ambient_temperature_su
CIF
Standard uncertainty of _diffrn.ambient_temperature.
Also known as: _diffrn_ambient_temperature_su, _diffrn_ambient_temp_su, _diffrn.ambient_temp_esd
_diffrn.ambient_temperature_details
CIF
A description of special aspects of temperature control during data collection.
Also known as: _diffrn_ambient_temp_details, _diffrn.ambient_temp_details
_diffrn.ambient_temperature_gt
CIF
The mean temperature above which intensities were measured. Use with _diffrn.ambient_temperature_lt allows for a temperature range to be given. _diffrn.ambient_temperature should be used in preference to this item when possible.
Also known as: _diffrn_ambient_temp_gt, _diffrn_ambient_temperature_gt, _diffrn.ambient_temp_gt
_diffrn.ambient_temperature_lt
CIF
The mean temperature below which intensities were measured. Use with _diffrn.ambient_temperature_gt allows for a temperature range to be given. _diffrn.ambient_temperature should be used in preference to this item when possible.
Also known as: _diffrn_ambient_temp_lt, _diffrn_ambient_temperature_lt, _diffrn.ambient_temp_lt
_diffrn.crystal_support
CIF
The physical device used to support the crystal during data collection.
Examples:
glass capillary
quartz capillary
fiber
metal loop
_diffrn.crystal_treatment
CIF
Remarks about how the crystal was treated prior to intensity measurement. Particularly relevant when intensities were measured at low temperature.
Also known as: _diffrn_crystal_treatment
Examples:
equilibrated in hutch for 24 hours
flash frozen in liquid nitrogen
slow cooled with direct air stream
_diffrn.flux_density
CIF
Flux density of radiation incident at the crystal. If flux is a
characteristic of the source that does not change between measurements,
_diffrn_radiation.beam_flux should be used instead.
Reference: Dickerson, J. L., McCubbin, P. T. N., Brooks-Bartlett,
J. C. & Garman, E. F. (2024). Doses for X-ray and electron diffraction: New features in RADDOSE-3D including intensity decay models. Protein Sci. 33, e5005.
_diffrn.measured_fraction_theta_full
CIF
Fraction of unique (symmetry-independent) reflections measured
out to _diffrn_reflns.theta_full.
Also known as: _diffrn_measured_fraction_theta_full
_diffrn.measured_fraction_theta_max
CIF
Fraction of unique (symmetry-independent) reflections measured
out to _diffrn_reflns.theta_max.
Also known as: _diffrn_measured_fraction_theta_max
_diffrn.precession_semi_angle
CIF
Angle at the sample of the tilt from the normal direction of a radiation beam moved in a precessional scan.
_diffrn.precession_semi_angle_su
CIF
Standard uncertainty of _diffrn.precession_semi_angle.
_diffrn.special_details
CIF
Special details of the intensity-measurement process. Should include information about source instability, crystal motion, degradation, etc.
Also known as: _diffrn_special_details, _diffrn.details
Example:
The results may not be entirely reliable as the measurement
was made during a heat wave when the air-conditioning had
failed.
_diffrn.symmetry_description
CIF
Recorded diffraction point symmetry, systematic absences and possible space group(s) or superspace group(s) compatible with these.
Also known as: _diffrn_symmetry_description
_diffrn.total_dose
CIF
Total radiation dose absorbed by the crystal during the diffraction experiment.
Reference: Dickerson, J. L., McCubbin, P. T. N., Brooks-Bartlett,
J. C. & Garman, E. F. (2024). Doses for X-ray and electron diffraction: New features in RADDOSE-3D including intensity decay models. Protein Sci. 33, e5005.
_diffrn.total_dose_su
CIF
Standard uncertainty of _diffrn.total_dose.
_diffrn.total_exposure_time
CIF
Total time the crystal was exposed during the diffraction experiment.
CELL
CIF
Data items in the CELL category record details about the crystal unit-cell parameters.
_cell.angle_alpha
CIF
The angle between the bounding cell axes.
Also known as: _cell_angle_alpha
_cell.angle_alpha_su
CIF
Standard uncertainty of the angle between the bounding cell axes.
Also known as: _cell_angle_alpha_su, _cell.angle_alpha_esd
_cell.angle_beta
CIF
The angle between the bounding cell axes.
Also known as: _cell_angle_beta
_cell.angle_beta_su
CIF
Standard uncertainty of the angle between the bounding cell axes.
Also known as: _cell_angle_beta_su, _cell.angle_beta_esd
_cell.angle_gamma
CIF
The angle between the bounding cell axes.
Also known as: _cell_angle_gamma
_cell.angle_gamma_su
CIF
Standard uncertainty of the angle between the bounding cell axes.
Also known as: _cell_angle_gamma_su, _cell.angle_gamma_esd
_cell.atomic_mass
CIF
Atomic mass of the contents of the unit cell. This is calculated from the atom sites present in the ATOM_TYPE list, rather than the ATOM_SITE lists of atoms in the refined model.
_cell.convert_Uij_to_betaij
CIF
The reciprocal-space matrix for converting the U(ij) matrix of atomic displacement parameters to a dimensionless beta(IJ) matrix. The ADP factor in a structure-factor expression:
t = exp [ - 2π^2^ ( U11 h h a* a* + ...... 2 U23 k l b* c* ) ] t = exp [ - 0.25 ( B11 h h a* a* + ...... 2 B23 k l b* c* ) ] t = exp [ - ( β11 h h + ............ 2 β23 k l ) ].
The conversion of the U or B matrices to the β matrix
β = C U C = C B C /8π^2^
where C is the conversion matrix defined here.
_cell.convert_Uij_to_betaij_su
CIF
Standard uncertainty of _cell.convert_Uij_to_betaij.
_cell.convert_Uiso_to_Uij
CIF
The reciprocal-space matrix for converting the isotropic Uiso atomic displacement parameter to the anisotropic matrix Uij.
| 1 (cos γ*) (cos β*) |
Uij = Uiso * | (cos γ*) 1 (cos α*) | | (cos β*) (cos α*) 1 |
_cell.convert_Uiso_to_Uij_su
CIF
Standard uncertainty of _cell.convert_Uiso_to_Uij.
_cell.formula_units_Z
CIF
The number of the formula units in the unit cell as specified by _chemical_formula.structural, _chemical_formula.moiety or _chemical_formula.sum. This is normally an integer value, but in exceptional circumstances (Brock, 2025) may be reported as non-integral.
Reference: Brock, C. P. (2025). Acta Cryst. A81, 405-408.
Also known as: _cell_formula_units_Z
Examples:
4
0.667
_cell.formula_units_Z_details
CIF
The number Z of formula units in the unit cell is expected to
be an integer. In exceptional circumstances with complex chemistry
an author may report a fractional value of Z, as explained by the
IUCr Commission on Crystallographic Nomenclature (Brock, 2025). This
field is used to describe the justification for the value reported in
_cell.formula_units_Z.
Reference: Brock, C. P. (2025). Acta Cryst. A81, 405-408.
Example:
The fractional value of Z=2/3 allows integral coefficients
in the chemical formula, emphasizing that the compound is
stoichiometric in spite of the multiple orderings within
these molecular perovskites A~x~{Ni[Bi(SCN)~6~]}.
_cell.formula_units_Z_prime
CIF
Z' specifies the number of molecules in the asymmetric unit.
It is defined as the number of formula units in the unit cell
(_cell.formula_units_Z) divided by the multiplicity of the
general position of the corresponding space group. Z' can be
a fraction or a positive integer.
Note that correct assignment of Z' may be difficult for some
complex structures (Flack, 2002; Steed et al., 2014). For such
cases a justification of the assigned value should be given in
_cell.formula_units_Z_prime_details.
References: Flack, H. D. (2002).
https://www.iucr.org/__data/iucr/lists/coredmg/msg00196.html Steed, J. et al. (2014). https://zprime.co.uk/limitations
Examples:
5
1.5
0.5
_cell.formula_units_Z_prime_details
CIF
An account of the assigned value of Z', the number of molecules in the asymmetric unit, where there is difficulty in deciding the appropriate value for reasons of symmetry, chirality, disorder etc. (Flack, 2002; Steed et al., 2014).
References: Flack, H. D. (2002).
https://www.iucr.org/__data/iucr/lists/coredmg/msg00196.html Steed, J. et al. (2014). https://zprime.co.uk/limitations
Example:
Z' has been assigned the value 1 as the catenane is
considered a single complex of two interlocked molecules
that cannot be chemically separated, in preference to a
crystallographic interpretation that considers it as two
interlinked independent molecules that would suggest
setting Z' = 2.
_cell.length_a
CIF
The length of each cell axis.
Also known as: _cell_length_a
_cell.length_a_su
CIF
Standard uncertainty of the length of each cell axis.
Also known as: _cell_length_a_su, _cell.length_a_esd
_cell.length_b
CIF
The length of each cell axis.
Also known as: _cell_length_b
_cell.length_b_su
CIF
Standard uncertainty of the length of each cell axis.
Also known as: _cell_length_b_su, _cell.length_b_esd
_cell.length_c
CIF
The length of each cell axis.
Also known as: _cell_length_c
_cell.length_c_su
CIF
Standard uncertainty of the length of each cell axis.
Also known as: _cell_length_c_su, _cell.length_c_esd
_cell.metric_tensor
CIF
The direct space (covariant) metric tensor used to transform vectors and coordinates from real (direct) to reciprocal space.
_cell.orthogonal_matrix
CIF
Orthogonal matrix of the crystal unit cell. Definition uses Rollett's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b lies in the YZ plane.
Reference: Rollett, J. S. (1965). Computing Methods in Crystallography,
p. 22. Oxford: Pergamon Press.
_cell.reciprocal_angle_alpha
CIF
The reciprocal of the angle between _cell.length_b and _cell.length_c. The angles defining the reciprocal cell are related to those in the real cell by:
cos(recip-alpha)
= [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]
cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]
cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]
Reference: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.
Also known as: _cell_reciprocal_angle_alpha
_cell.reciprocal_angle_alpha_su
CIF
Standard uncertainty of _cell.reciprocal_angle_alpha.
Also known as: _cell_reciprocal_angle_alpha_su, _cell.reciprocal_angle_alpha_esd
_cell.reciprocal_angle_beta
CIF
The reciprocal of the angle between _cell.length_a and _cell.length_c. The angles defining the reciprocal cell are related to those in the real cell by:
cos(recip-alpha)
= [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]
cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]
cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]
Reference: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.
Also known as: _cell_reciprocal_angle_beta
_cell.reciprocal_angle_beta_su
CIF
Standard uncertainty of _cell.reciprocal_angle_beta.
Also known as: _cell_reciprocal_angle_beta_su, _cell.reciprocal_angle_beta_esd
_cell.reciprocal_angle_gamma
CIF
The reciprocal of the angle between _cell.length_a and _cell.length_b. The angles defining the reciprocal cell are related to those in the real cell by:
cos(recip-alpha)
= [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]
cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]
cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]
Reference: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.
Also known as: _cell_reciprocal_angle_gamma
_cell.reciprocal_angle_gamma_su
CIF
Standard uncertainty of _cell.reciprocal_angle_gamma.
Also known as: _cell_reciprocal_angle_gamma_su, _cell.reciprocal_angle_gamma_esd
_cell.reciprocal_length_a
CIF
The reciprocal of the _cell.length_a.
The reciprocal-cell lengths are related to the real cell by:
recip-a = b*c*sin(alpha)/V
recip-b = c*a*sin(beta)/V
recip-c = a*b*sin(gamma)/V
where V is the cell volume.
Reference: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
New York: John Wiley & Sons Inc.
Also known as: _cell_reciprocal_length_a
_cell.reciprocal_length_a_su
CIF
Standard uncertainty of _cell.reciprocal_length_a.
Also known as: _cell_reciprocal_length_a_su, _cell.reciprocal_length_a_esd
_cell.reciprocal_length_b
CIF
The reciprocal of the _cell.length_b.
The reciprocal-cell lengths are related to the real cell by:
recip-a = b*c*sin(alpha)/V
recip-b = c*a*sin(beta)/V
recip-c = a*b*sin(gamma)/V
where V is the cell volume.
Reference: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
New York: John Wiley & Sons Inc.
Also known as: _cell_reciprocal_length_b
_cell.reciprocal_length_b_su
CIF
Standard uncertainty of _cell.reciprocal_length_b.
Also known as: _cell_reciprocal_length_b_su, _cell.reciprocal_length_b_esd
_cell.reciprocal_length_c
CIF
The reciprocal of the _cell.length_c.
The reciprocal-cell lengths are related to the real cell by:
recip-a = b*c*sin(alpha)/V
recip-b = c*a*sin(beta)/V
recip-c = a*b*sin(gamma)/V
where V is the cell volume.
Reference: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
New York: John Wiley & Sons Inc.
Also known as: _cell_reciprocal_length_c
_cell.reciprocal_length_c_su
CIF
Standard uncertainty of _cell.reciprocal_length_c.
Also known as: _cell_reciprocal_length_c_su, _cell.reciprocal_length_c_esd
_cell.reciprocal_metric_tensor
CIF
The reciprocal (contravariant) metric tensor used to transform vectors and coordinates from reciprocal space to real (direct) space.
_cell.reciprocal_metric_tensor_su
CIF
Standard uncertainty of _cell.reciprocal_metric_tensor.
_cell.reciprocal_orthogonal_matrix
CIF
Orthogonal matrix of the reciprocal space. The matrix may be used to transform the non-orthogonal vector h = (h,k,l) into the orthogonal indices p = (p,q,r):
M h = p.
_cell.reciprocal_orthogonal_matrix_su
CIF
Standard uncertainty of _cell.reciprocal_orthogonal_matrix.
_cell.reciprocal_vector_a
CIF
Reciprocal of the _cell.vector_a.
_cell.reciprocal_vector_a_su
CIF
Standard uncertainty of _cell.reciprocal_vector_a.
_cell.reciprocal_vector_b
CIF
Reciprocal of the _cell.vector_b.
_cell.reciprocal_vector_b_su
CIF
Standard uncertainty of _cell.reciprocal_vector_b.
_cell.reciprocal_vector_c
CIF
Reciprocal of the _cell.vector_c.
_cell.reciprocal_vector_c_su
CIF
Standard uncertainty of _cell.reciprocal_vector_c.
_cell.special_details
CIF
A description of special aspects of the cell choice, noting possible alternative settings.
Also known as: _cell_special_details, _cell.details
_cell.vector_a
CIF
The cell vector along the X axis.
_cell.vector_a_su
CIF
Standard uncertainty of _cell.vector_a.
_cell.vector_b
CIF
The cell vector along the Y axis.
_cell.vector_b_su
CIF
Standard uncertainty of _cell.vector_b.
_cell.vector_c
CIF
The cell vector along the Z axis.
_cell.vector_c_su
CIF
Standard uncertainty of _cell.vector_c.
_cell.volume
CIF
Volume of the crystal unit cell.
V = a b c [1 - cos^2^(alpha) - cos^2^(beta) - cos^2^(gamma)
+ 2 cos(alpha) cos(beta) cos(gamma) ] ^1/2^
a = _cell.length_a
b = _cell.length_b
c = _cell.length_c
alpha = _cell.angle_alpha
beta = _cell.angle_beta
gamma = _cell.angle_gamma
Also known as: _cell_volume
_cell.volume_su
CIF
Standard uncertainty of _cell.volume.
Also known as: _cell_volume_su, _cell.volume_esd
CELL_MEASUREMENT
CIF
Data items in the CELL_MEASUREMENT category are used to describe the measurement of the crystallographic unit-cell parameters.
_cell_measurement.pressure
CIF
**DEPRECATED**
The pressure at which the unit-cell parameters were measured
(not the pressure at which the sample was synthesized).
Replaced by '_diffrn.ambient_pressure'.
Also known as: _cell_measurement_pressure
_cell_measurement.pressure_su
CIF
** DEPRECATED **
Standard uncertainty of _cell_measurement.pressure.
Also known as: _cell_measurement_pressure_su, _cell_measurement.pressure_esd
_cell_measurement.radiation
CIF
** DEPRECATED **
Description of the radiation used to measure the unit-cell data. Items from the DIFFRN_RADIATION category should be used instead of this item.
Also known as: _cell_measurement_radiation
Examples:
neutron
X-ray tube
synchrotron
_cell_measurement.reflns_used
CIF
The total number of reflections used to determine the unit cell. The reflections may be specified as CELL_MEASUREMENT_REFLN items.
Also known as: _cell_measurement_reflns_used
_cell_measurement.temperature
CIF
** DEPRECATED **
The temperature at which the unit-cell parameters were measured
(not the temperature of synthesis).
_diffrn.ambient_temperature should be used instead of this item.
Also known as: _cell_measurement_temperature, _cell_measurement_temp, _cell_measurement.temp
_cell_measurement.temperature_su
CIF
** DEPRECATED **
Standard uncertainty of _cell_measurement.temperature.
Also known as: _cell_measurement_temp_su, _cell_measurement.temp_esd
_cell_measurement.theta_max
CIF
The maximum θ scattering angle of reflections used to measure the crystal unit cell.
Also known as: _cell_measurement_theta_max
_cell_measurement.theta_min
CIF
The minimum θ scattering angle of reflections used to measure the crystal unit cell.
Also known as: _cell_measurement_theta_min
_cell_measurement.wavelength
CIF
** DEPRECATED **
Wavelength of the radiation used to measure the unit cell. Items from the DIFFRN_RADIATION_WAVELENGTH category should be used instead of this item.
Also known as: _cell_measurement_wavelength
_cell_measurement.wavelength_su
CIF
** DEPRECATED **
Standard uncertainty of _cell_measurement.wavelength.
CELL_MEASUREMENT_REFLN
CIF
Data items in the CELL_MEASUREMENT_REFLN category record details about the reflections used in the determination of the crystallographic cell parameters.
_cell_measurement_refln.hkl
CIF
Miller indices of a reflection used to measure the unit cell.
_cell_measurement_refln.index_h
CIF
The index of a reciprocal space vector.
Also known as: _cell_measurement_refln_index_h
_cell_measurement_refln.index_k
CIF
The index of a reciprocal space vector.
Also known as: _cell_measurement_refln_index_k
_cell_measurement_refln.index_l
CIF
The index of a reciprocal space vector.
Also known as: _cell_measurement_refln_index_l
_cell_measurement_refln.theta
CIF
Theta angle of reflection used to measure the crystal unit cell.
Also known as: _cell_measurement_refln_theta
_cell_measurement_refln.theta_su
CIF
Standard uncertainty of _cell_measurement_refln.theta.
DIFFRN_ATTENUATOR
CIF
Data items in the DIFFRN_ATTENUATOR category record details about the diffraction attenuator scales employed.
_diffrn_attenuator.code
CIF
Code identifying a particular attenuator setting; referenced by the
_diffrn_refln.attenuator_code which is stored with the intensities.
Also known as: _diffrn_attenuator_code
_diffrn_attenuator.material
CIF
Description of the material from which the attenuator is made.
Also known as: _diffrn_attenuator_material
_diffrn_attenuator.scale
CIF
The scale factor applied to a measured intensity if it is reduced by
an attenuator identified by _diffrn_attenuator.code.
Also known as: _diffrn_attenuator_scale
DIFFRN_COMPONENT_PID
CIF
Data items in the DIFFRN_COMPONENT_PID category provide persistent identifiers for instrumentation associated with data collection. These identifiers will generally be registered with independent organizations.
Example:
_diffrn_component_pid.PID 10.5442/ni000019 _diffrn_component_pid.framework DataCite _diffrn_component_pid.details "EMIL beamline"
_diffrn_component_pid.details
CIF
The part of the instrumentation to which the PID refers. This value is purely descriptive; the metadata obtained via the PID should be used for rigorous classification and identification.
Examples:
Mo X-ray target
9-module CCD detector
Lab diffractometer with Mo source and custom detector
_diffrn_component_pid.framework
CIF
The framework to which the metadata for the PID conform. A framework includes both the PID type and a metadata schema.
_diffrn_component_pid.PID
CIF
A persistent identifier (PID) for a component of the instrumentation used during the experiment, which may include the entire instrument. The PID should be registered with an external body and be resolvable to a resource providing further metadata about the object.
DIFFRN_DETECTOR
CIF
Data items in the DIFFRN_DETECTOR category describe the detector used to measure the scattered radiation, including any analyser and post-sample collimation.
_diffrn_detector.area_resol_mean
CIF
The resolution limit of an area diffraction radiation detector.
Also known as: _diffrn_detector_area_resol_mean
_diffrn_detector.description
CIF
Description of the type of diffraction radiation detector.
Also known as: _diffrn_radiation_detector, _diffrn_detector, _diffrn_detector.detector
Examples:
photographic film
scintillation counter
CCD plate
BF~3~ counter
_diffrn_detector.details
CIF
Description of special aspects of the radiation detector.
Also known as: _diffrn_detector_details
_diffrn_detector.dtime
CIF
The maximum time between two detector signals that cannot be resolved.
Also known as: _diffrn_detector_dtime, _diffrn_radiation.detector_dtime, _diffrn_radiation_detector_dtime
_diffrn_detector.make
CIF
The make, model or name of the diffraction radiation detector.
Also known as: _diffrn_detector_type, _diffrn_detector.type
DIFFRN_ORIENT
CIF
The parent category of data items that describe the orientation of the crystal axes to the diffractometer goniometer.
DIFFRN_ORIENT_MATRIX
CIF
Data items in the DIFFRN_ORIENT_MATRIX category record details about the matrix specifying the orientation of the crystal axes to the diffractometer goniometer.
_diffrn_orient_matrix.type
CIF
A description of orientation matrix and how it should be applied to define the orientation of the crystal precisely with respect to the diffractometer axes.
Also known as: _diffrn_orient_matrix_type
_diffrn_orient_matrix.UB_11
CIF
The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
Also known as: _diffrn_orient_matrix_UB_11, _diffrn_orient_matrix.UB[1][1]
_diffrn_orient_matrix.UB_12
CIF
The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
Also known as: _diffrn_orient_matrix_UB_12, _diffrn_orient_matrix.UB[1][2]
_diffrn_orient_matrix.UB_13
CIF
The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
Also known as: _diffrn_orient_matrix_UB_13, _diffrn_orient_matrix.UB[1][3]
_diffrn_orient_matrix.UB_21
CIF
The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
Also known as: _diffrn_orient_matrix_UB_21, _diffrn_orient_matrix.UB[2][1]
_diffrn_orient_matrix.UB_22
CIF
The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
Also known as: _diffrn_orient_matrix_UB_22, _diffrn_orient_matrix.UB[2][2]
_diffrn_orient_matrix.UB_23
CIF
The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
Also known as: _diffrn_orient_matrix_UB_23, _diffrn_orient_matrix.UB[2][3]
_diffrn_orient_matrix.UB_31
CIF
The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
Also known as: _diffrn_orient_matrix_UB_31, _diffrn_orient_matrix.UB[3][1]
_diffrn_orient_matrix.UB_32
CIF
The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
Also known as: _diffrn_orient_matrix_UB_32, _diffrn_orient_matrix.UB[3][2]
_diffrn_orient_matrix.UB_33
CIF
The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer.
Also known as: _diffrn_orient_matrix_UB_33, _diffrn_orient_matrix.UB[3][3]
_diffrn_orient_matrix.UBij
CIF
The 3x3 matrix specifying the orientation of the crystal with respect to the diffractometer axes.
DIFFRN_ORIENT_REFLN
CIF
Data items in the DIFFRN_ORIENT_REFLN category specify the reflections used to calculate the matrix which gives the orientation of the crystal axes to the diffractometer goniometer.
_diffrn_orient_refln.angle_chi
CIF
Diffractometer angle of a reflection measured at the centre of the
diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
Also known as: _diffrn_orient_refln_angle_chi
_diffrn_orient_refln.angle_chi_su
CIF
Standard uncertainty of _diffrn_orient_refln.angle_chi.
_diffrn_orient_refln.angle_kappa
CIF
Diffractometer angle of a reflection measured at the centre of the
diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
Also known as: _diffrn_orient_refln_angle_kappa
_diffrn_orient_refln.angle_kappa_su
CIF
Standard uncertainty of _diffrn_orient_refln.angle_kappa.
_diffrn_orient_refln.angle_omega
CIF
Diffractometer angle of a reflection measured at the centre of the
diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
Also known as: _diffrn_orient_refln_angle_omega
_diffrn_orient_refln.angle_omega_su
CIF
Standard uncertainty of _diffrn_orient_refln.angle_omega.
_diffrn_orient_refln.angle_phi
CIF
Diffractometer angle of a reflection measured at the centre of the
diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
Also known as: _diffrn_orient_refln_angle_phi
_diffrn_orient_refln.angle_phi_su
CIF
Standard uncertainty of _diffrn_orient_refln.angle_phi.
_diffrn_orient_refln.angle_psi
CIF
Diffractometer angle of a reflection measured at the centre of the
diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
Also known as: _diffrn_orient_refln_angle_psi
_diffrn_orient_refln.angle_psi_su
CIF
Standard uncertainty of _diffrn_orient_refln.angle_psi.
_diffrn_orient_refln.angle_theta
CIF
Diffractometer angle of a reflection measured at the centre of the
diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
Also known as: _diffrn_orient_refln_angle_theta
_diffrn_orient_refln.angle_theta_su
CIF
Standard uncertainty of _diffrn_orient_refln.angle_theta.
_diffrn_orient_refln.hkl
CIF
Miller indices of a reflection used to define the orientation matrix.
_diffrn_orient_refln.index_h
CIF
The index of a reciprocal space vector.
Also known as: _diffrn_orient_refln_index_h
_diffrn_orient_refln.index_k
CIF
The index of a reciprocal space vector.
Also known as: _diffrn_orient_refln_index_k
_diffrn_orient_refln.index_l
CIF
The index of a reciprocal space vector.
Also known as: _diffrn_orient_refln_index_l
DIFFRN_RADIATION
CIF
Data items in the DIFFRN_RADIATION category describe the radiation used in measuring diffraction intensities. To identify and assign weights to distinct wavelength components from a beam, see DIFFRN_RADIATION_WAVELENGTH.
_diffrn_radiation.beam_flux
CIF
The average flux integrated over the beam incident on the sample.
If flux varies for individual measurements using the same source,
_diffrn.flux_density is preferred.
_diffrn_radiation.collimation
CIF
Description of the collimation or focusing applied to the radiation.
Also known as: _diffrn_radiation_collimation
Examples:
0.3 mm double-pinhole
0.5 mm
focusing mirrors
_diffrn_radiation.filter_edge
CIF
Absorption edge of the radiation filter used.
Also known as: _diffrn_radiation_filter_edge
_diffrn_radiation.illumination_mode
CIF
Code describing the optical configuration of the incident beam at the sample. For electron diffraction, parallel illumination is the normal mode in transmission electron microscopy (TEM), convergent-beam in scanning transmission electron microscopy (STEM).
_diffrn_radiation.inhomogeneity
CIF
Half-width of the incident beam in the direction perpendicular to the diffraction plane.
Also known as: _diffrn_radiation_inhomogeneity
_diffrn_radiation.monochromator
CIF
Description of the method used to obtain monochromatic radiation. If a monochromator crystal is used the material and the indices of the Bragg reflection are specified.
Also known as: _diffrn_radiation_monochromator
Examples:
Zr filter
Ge 220
none
equatorial mounted graphite
_diffrn_radiation.polarisn_norm
CIF
The angle, as viewed from the specimen, between the perpendicular component of the polarization and the diffraction plane.
Also known as: _diffrn_radiation_polarisn_norm
_diffrn_radiation.polarisn_ratio
CIF
Polarization ratio of the diffraction beam incident on the crystal.
It is the ratio of the perpendicularly polarized to the parallel
polarized component of the radiation. The perpendicular component
forms an angle of _diffrn_radiation.polarisn_norm to the normal to
the diffraction plane of the sample (i.e. the plane containing the
incident and reflected beams).
Also known as: _diffrn_radiation_polarisn_ratio
_diffrn_radiation.probe
CIF
Enumerated code for the nature of the radiation used (i.e. the name of the subatomic particle or the region of the electromagnetic spectrum). It is strongly recommended that this information be given, so that the probe radiation can be simply determined.
Also known as: _diffrn_radiation_probe
_diffrn_radiation.type
CIF
**DEPRECATED**
Use _diffrn_radiation_wavelength.type. Details of the
radiation source or energy spectrum.
Also known as: _diffrn_radiation_type
Examples:
Mo Kα
Cu Kα
Cu Kα~1~
Cu K-L~2,3~
white-beam
_diffrn_radiation.xray_symbol
CIF
**DEPRECATED**
Use _diffrn_radiation_wavelength.xray_symbol. The IUPAC
symbol for the X-ray wavelength for the probe radiation.
Also known as: _diffrn_radiation_xray_symbol
DIFFRN_RADIATION_WAVELENGTH
CIF
Data items in the DIFFRN_RADIATION_WAVELENGTH category describe the wavelength of the radiation used in measuring the diffraction intensities. Items may be looped to identify and assign weights to distinct wavelength components from a polychromatic beam.
_diffrn_radiation_wavelength.details
CIF
Information about the determination of the radiation _diffrn_radiation_wavelength.value that is not conveyed completely by an enumerated value of _diffrn_radiation_wavelength.determination.
Also known as: _diffrn_radiation_wavelength_details, _diffrn_radiation.wavelength_details
_diffrn_radiation_wavelength.determination
CIF
Method by which the radiation wavelength was determined.
Also known as: _diffrn_radiation_wavelength_determination, _diffrn_radiation.wavelength_determination
_diffrn_radiation_wavelength.id
CIF
Code identifying the radiation used in the diffraction measurements. This is linked to _diffrn_refln.wavelength_id and _refln.wavelength_id.
Also known as: _diffrn_radiation_wavelength_id
Example:
x2
_diffrn_radiation_wavelength.type
CIF
Details of the radiation source or energy spectrum.
Examples:
Mo Kα
Cu Kα
Cu Kα~1~
Cu K-L~2,3~
white-beam
_diffrn_radiation_wavelength.value
CIF
The wavelength of the radiation used in diffraction measurements.
Also known as: _diffrn_radiation_wavelength, _diffrn_radiation_wavelength.wavelength
_diffrn_radiation_wavelength.value_su
CIF
Standard uncertainty of _diffrn_radiation_wavelength.value.
Also known as: _diffrn_radiation_wavelength_su, _diffrn_radiation_wavelength.wavelength_su
_diffrn_radiation_wavelength.wt
CIF
The relative weight of a wavelength identified by the code
_diffrn_radiation_wavelength.id in the list of wavelengths.
Also known as: _diffrn_radiation_wavelength_wt
_diffrn_radiation_wavelength.xray_symbol
CIF
IUPAC symbol for the X-ray wavelength for probe radiation.
DIFFRN_REFLN
CIF
Data items in the DIFFRN_REFLN category record details about the intensities measured in the diffraction experiment, prior to data reduction and merging.
The DIFFRN_REFLN data items refer to individual intensity measurements and must be included in looped lists.
(Data items in the DIFFRN_REFLNS category specify the parameters that apply to all intensity measurements.)
_diffrn_refln.angle_chi
CIF
Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.
Also known as: _diffrn_refln_angle_chi
_diffrn_refln.angle_kappa
CIF
Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.
Also known as: _diffrn_refln_angle_kappa
_diffrn_refln.angle_omega
CIF
Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.
Also known as: _diffrn_refln_angle_omega
_diffrn_refln.angle_phi
CIF
Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.
Also known as: _diffrn_refln_angle_phi
_diffrn_refln.angle_psi
CIF
Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.
Also known as: _diffrn_refln_angle_psi
_diffrn_refln.angle_theta
CIF
Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations.
Also known as: _diffrn_refln_angle_theta
_diffrn_refln.attenuator_code
CIF
The code identifying the attenuator setting for this reflection.
This code must match one of the _diffrn_attenuator.code values.
Also known as: _diffrn_refln_attenuator_code
_diffrn_refln.class_code
CIF
The code identifying the class to which this reflection has
been assigned according to some binning strategy. This code must match a
value of _diffrn_reflns_class.code. Reflections may be grouped into
classes for a variety of purposes. For example, for modulated
structures each reflection class may be defined by the
number m = Sum | m~i~ |, where the m~i~ are the integer coefficients
that, in addition to h,k,l, index the corresponding
diffraction vector in the basis defined for the reciprocal cell.
Also known as: _diffrn_refln_class_code
_diffrn_refln.counts_bg_1
CIF
The measured background scattering on one side of a diffraction peak when measuring using a point detector.
Note that counts-per-second values should be converted to total counts.
Standard uncertainties should not be quoted for these values. If the standard uncertainties differ from the square root of the number of counts, _diffrn_refln.intensity_* should be used.
Also known as: _diffrn_refln_counts_bg_1
_diffrn_refln.counts_bg_2
CIF
The measured background counts on the other side of the
peak from the measurement of _diffrn_refln.counts_bg_1
when measuring using a point detector.
Note that counts-per-second values should be converted to total counts.
Standard uncertainties should not be quoted for these values. If the standard uncertainties differ from the square root of the number of counts, _diffrn_refln.intensity_* should be used.
Also known as: _diffrn_refln_counts_bg_2
_diffrn_refln.counts_net
CIF
Counts measured in the reflection peak after background subtraction. If background and peak counts were collected for different times, the background counts must be scaled to the peak counts prior to subtraction.
Note that counts-per-second values should be converted to total counts.
The value for this data item must be derived from count values. If not, _diffrn_refln.intensity_* should be used.
Also known as: _diffrn_refln_counts_net
_diffrn_refln.counts_net_su
CIF
Standard uncertainty of _diffrn_refln.counts_net.
_diffrn_refln.counts_peak
CIF
Counts measured in the reflection peak before background subtraction. That is, the region of interest consists of only the diffraction peak.
Note that counts-per-second values should be converted to total counts.
Standard uncertainties should not be quoted for these values. If the standard uncertainties differ from the square root of the number of counts, _diffrn_refln.intensity_* should be used.
Also known as: _diffrn_refln_counts_peak
_diffrn_refln.counts_total
CIF
Counts measured in the total reflection including background and peak regions. That is, the region of interest consists of the diffraction peak and an area of background immediately surrounding the peak of interest.
Note that counts-per-second values should be converted to total counts.
Standard uncertainties should not be quoted for these values. If the standard uncertainties differ from the square root of the number of counts, _diffrn_refln.intensity_* should be used.
Also known as: _diffrn_refln_counts_total
_diffrn_refln.detect_slit_horiz
CIF
Total slit aperture angle in the diffraction plane.
Also known as: _diffrn_refln_detect_slit_horiz
_diffrn_refln.detect_slit_vert
CIF
Total slit aperture angle perpendicular to the diffraction plane.
Also known as: _diffrn_refln_detect_slit_vert
_diffrn_refln.elapsed_time
CIF
Elapsed time from the start of the experiment to the end of the measurement of this reflection.
Also known as: _diffrn_refln_elapsed_time
_diffrn_refln.hkl
CIF
Miller indices of a measured reflection. These need not match the
_refln.hkl values if a transformation of the original measured
cell has taken place.
_diffrn_refln.id
CIF
_diffrn_refln.id must uniquely identify the reflection.
Note that this item need not be a number; it can be any unique identifier.
_diffrn_refln.index_h
CIF
The index of a reciprocal space vector.
Also known as: _diffrn_refln_index_h
_diffrn_refln.index_k
CIF
The index of a reciprocal space vector.
Also known as: _diffrn_refln_index_k
_diffrn_refln.index_l
CIF
The index of a reciprocal space vector.
Also known as: _diffrn_refln_index_l
_diffrn_refln.intensity_bg_1
CIF
The measured background intensity on one side of a diffraction peak when measuring using a point detector.
Use these entries for measurements where intensity values are not counts (use _diffrn_refln.counts_* for event-counting measurements where the standard uncertainty is estimated as the square root of the number of counts).
_diffrn_refln.intensity_bg_1_su
CIF
Standard uncertainty of _diffrn_refln.intensity_bg_1.
_diffrn_refln.intensity_bg_2
CIF
The measured background counts on the other side of the
peak from the measurement of _diffrn_refln.intensity_bg_1
when measuring using a point detector.
Use these entries for measurements where intensity values are not counts (use _diffrn_refln.counts_* for event-counting measurements where the standard uncertainty is estimated as the square root of the number of counts).
_diffrn_refln.intensity_bg_2_su
CIF
Standard uncertainty of _diffrn_refln.intensity_bg_2.
_diffrn_refln.intensity_net
CIF
Net intensity in the reflection peak calculated from the diffraction counts after the attenuator and standard scales have been applied.
Also known as: _diffrn_refln_intensity_net
_diffrn_refln.intensity_net_su
CIF
Standard uncertainty of _diffrn_refln.intensity_net.
Also known as: _diffrn_refln_intensity_u, _diffrn_refln_intensity_sigma, _diffrn_refln.intensity_sigma, _diffrn_refln.intensity_u
_diffrn_refln.intensity_peak
CIF
Intensity measured in the reflection peak before background subtraction. That is, the region of interest consists of only the diffraction peak.
Use these entries for measurements where intensity values are not counts (use _diffrn_refln.counts_* for event-counting measurements where the standard uncertainty is estimated as the square root of the number of counts).
_diffrn_refln.intensity_peak_su
CIF
Standard uncertainty of _diffrn_refln.intensity_peak.
_diffrn_refln.intensity_total
CIF
Intensity measured in the total reflection including background and peak regions. That is, the region of interest consists of the diffraction peak and an area of background immediately surrounding the peak of interest.
Use these entries for measurements where intensity values are not counts (use _diffrn_refln.counts_* for event-counting measurements where the standard uncertainty is estimated as the square root of the number of counts).
_diffrn_refln.intensity_total_su
CIF
Standard uncertainty of _diffrn_refln.intensity_total.
_diffrn_refln.scale_group_code
CIF
The code identifying the scale applicable to this reflection. The value
must match a _diffrn_scale_group.code in the DIFFRN_SCALE_GROUP list.
Also known as: _diffrn_refln_scale_group_code
_diffrn_refln.scan_mode
CIF
The code identifying the mode of scanning for measurements with a diffractometer. See also _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd.
Also known as: _diffrn_refln_scan_mode
_diffrn_refln.scan_mode_backgd
CIF
The code identifying the mode of scanning a reflection to measure the background intensity.
Also known as: _diffrn_refln_scan_mode_backgd
_diffrn_refln.scan_rate
CIF
Angular rate of scanning a reflection to measure the intensity.
Also known as: _diffrn_refln_scan_rate
_diffrn_refln.scan_time_backgd
CIF
Time spent measuring background counts.
Also known as: _diffrn_refln_scan_time_backgd
_diffrn_refln.scan_width
CIF
Angular scan width when measuring the peak intensity.
Also known as: _diffrn_refln_scan_width
_diffrn_refln.sin_theta_over_lambda
CIF
The (sin θ)/λ value for this reflection.
Also known as: _diffrn_refln_sint/lambda, _diffrn_refln_sint_over_lambda, _diffrn_refln.sint_over_lambda
_diffrn_refln.standard_code
CIF
A code indicating that this reflection was measured as a standard
reflection. The value must match a _diffrn_standard_refln.code value
or be set to '.' if it was not used as an intensity standard.
Also known as: _diffrn_refln_standard_code
_diffrn_refln.wavelength
CIF
The mean wavelength of the radiation used to measure the intensity of this reflection. This is an important parameter for reflections measured using energy-dispersive detectors or the Laue method.
Also known as: _diffrn_refln_wavelength
_diffrn_refln.wavelength_id
CIF
Code identifying the wavelength in the DIFFRN_RADIATION_WAVELENGTH list.
Also known as: _diffrn_refln_wavelength_id
DIFFRN_REFLNS
CIF
Data items in the DIFFRN_REFLNS category record details about the overall set of intensities measured in the diffraction experiment.
The DIFFRN_REFLNS data items specify the parameters that apply
to all intensity measurements.
(Data items in the DIFFRN_REFLN category refer to individual
intensity measurements and must be included in looped lists.)
_diffrn_reflns.av_R_equivalents
CIF
The residual [sum av|del(I)| / sum |av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The av|del(I)| term is the average absolute difference between av(I) and the individual symmetry-equivalent intensities.
Also known as: _diffrn_reflns_av_R_equivalents
_diffrn_reflns.av_sunetI_over_netI
CIF
Recorded [sum |su(netI)| / sum |netI|] for all measured reflections.
Also known as: _diffrn_reflns_av_sigmaI/netI, _diffrn_reflns.av_unetI/netI, _diffrn_reflns_av_unetI/netI, _diffrn_reflns.av_sigmaI_over_netI
_diffrn_reflns.Laue_measured_fraction_full
CIF
Fraction of Laue group unique reflections (symmetry-independent in the Laue group) measured out to the resolution given in _diffrn_reflns.resolution_full or _diffrn_reflns.theta_full. The Laue group always contains a centre of symmetry so that the reflection h,k,l is always equivalent to the reflection -h,-k,-l even in space groups without a centre of symmetry. This number should not be less than 0.95, since it represents the fraction of reflections measured in the part of the diffraction pattern that is essentially complete.
Also known as: _diffrn_reflns_Laue_measured_fraction_full
_diffrn_reflns.Laue_measured_fraction_max
CIF
Fraction of Laue group unique reflections (symmetry-independent in the Laue group) measured out to the resolution given in _diffrn_reflns.resolution_max or _diffrn_reflns.theta_max. The Laue group always contains a centre of symmetry so that the reflection h,k,l is always equivalent to the reflection -h,-k,-l even in space groups without a centre of symmetry.
Also known as: _diffrn_reflns_Laue_measured_fraction_max
_diffrn_reflns.limit_h_max
CIF
The index of a reciprocal space vector.
Also known as: _diffrn_reflns_limit_h_max
_diffrn_reflns.limit_h_min
CIF
The index of a reciprocal space vector.
Also known as: _diffrn_reflns_limit_h_min
_diffrn_reflns.limit_k_max
CIF
The index of a reciprocal space vector.
Also known as: _diffrn_reflns_limit_k_max
_diffrn_reflns.limit_k_min
CIF
The index of a reciprocal space vector.
Also known as: _diffrn_reflns_limit_k_min
_diffrn_reflns.limit_l_max
CIF
The index of a reciprocal space vector.
Also known as: _diffrn_reflns_limit_l_max
_diffrn_reflns.limit_l_min
CIF
The index of a reciprocal space vector.
Also known as: _diffrn_reflns_limit_l_min
_diffrn_reflns.limit_max
CIF
Maximum Miller indices of measured diffraction reflections.
_diffrn_reflns.limit_min
CIF
Minimum Miller indices of measured diffraction reflections.
_diffrn_reflns.number
CIF
The total number of measured intensities, excluding reflections that are classed as systematically absent arising from translational symmetry in the crystal unit cell.
Also known as: _diffrn_reflns_number
_diffrn_reflns.point_measured_fraction_full
CIF
Fraction of crystal point-group unique reflections (i.e. symmetry-independent in the crystal point group) measured out to the resolution given in _diffrn_reflns.resolution_full or _diffrn_reflns.theta_full. For space groups that do not contain a centre of symmetry the reflections h,k,l and -h,-k,-l are independent. This number should not be less than 0.95, since it represents the fraction of reflections measured in the part of the diffraction pattern that is essentially complete.
Also known as: _diffrn_reflns_point_group_measured_fraction_full
_diffrn_reflns.point_measured_fraction_max
CIF
Fraction of crystal point-group unique reflections (i.e. symmetry-independent in the crystal point group) measured out to the resolution given in _diffrn_reflns.resolution_max or _diffrn_reflns.theta_max. For space groups that do not contain a centre of symmetry the reflections h,k,l and -h,-k,-l are independent.
Also known as: _diffrn_reflns_point_group_measured_fraction_max
_diffrn_reflns.reduction_process
CIF
A description of the process used to reduce the intensities to structure-factor magnitudes.
Also known as: _diffrn_reflns_reduction_process
Example:
data averaged using Fisher test
_diffrn_reflns.resolution_full
CIF
The resolution at which the measured reflection count is close
to complete. The fraction of unique reflections measured out
to this angle is given by _diffrn.measured_fraction_theta_full.
Also known as: _diffrn_reflns_resolution_full
_diffrn_reflns.resolution_max
CIF
The maximum resolution of the measured diffraction pattern.
The fraction of unique reflections measured out to this angle
is given by _diffrn.measured_fraction_theta_max.
Also known as: _diffrn_reflns_resolution_max
_diffrn_reflns.theta_full
CIF
The θ angle at which the count of measured reflections is almost
complete. The fraction of unique reflections measured out to
this angle is given by _diffrn.measured_fraction_theta_full.
Also known as: _diffrn_reflns_theta_full
_diffrn_reflns.theta_max
CIF
Maximum θ angle of the measured reflections.
Also known as: _diffrn_reflns_theta_max
_diffrn_reflns.theta_min
CIF
Minimum θ angle of the measured reflections.
Also known as: _diffrn_reflns_theta_min
DIFFRN_REFLNS_CLASS
CIF
Data items in the DIFFRN_REFLNS_CLASS category record details about the classes of reflections measured in the diffraction experiment.
_diffrn_reflns_class.av_R_eq
CIF
For each reflection class, the residual [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The av|del(I)| term is the average absolute difference between av(I) and the individual intensities.
Also known as: _diffrn_reflns_class_av_R_eq
_diffrn_reflns_class.av_suI_over_I
CIF
Recorded [sum|su(net I)|/sum|net I|] in a reflection class.
Also known as: _diffrn_reflns_class_av_uI_over_I, _diffrn_reflns_class.av_uI/I, _diffrn_reflns_class_av_uI/I, _diffrn_reflns_class.av_sgI/I, _diffrn_reflns_class_av_sgI/I
_diffrn_reflns_class.code
CIF
Code identifying a reflection class.
Also known as: _diffrn_reflns_class_code
Example:
m2
_diffrn_reflns_class.d_res_high
CIF
Highest resolution in each reflection class, i.e. the smallest interplanar spacing (d value) in the class.
Also known as: _diffrn_reflns_class_d_res_high
_diffrn_reflns_class.d_res_low
CIF
Lowest resolution in each reflection class, i.e. the largest interplanar spacing (d value) in the class.
Also known as: _diffrn_reflns_class_d_res_low
_diffrn_reflns_class.description
CIF
Description of a reflection class.
Also known as: _diffrn_reflns_class_description
Example:
m=1 first order satellites
_diffrn_reflns_class.number
CIF
The number of measured intensities for a reflection class, excluding the systematic absences arising from centring translations.
Also known as: _diffrn_reflns_class_number
DIFFRN_REFLNS_TRANSF_MATRIX
CIF
The data items in the DIFFRN_REFLNS_TRANSF_MATRIX category specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
|11 12 13|
(h k l) diffraction |21 22 23| = (h' k' l')
|31 32 33|
_diffrn_reflns_transf_matrix.11
CIF
The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
Also known as: _diffrn_reflns_transf_matrix_11, _diffrn_reflns.transf_matrix[1][1]
_diffrn_reflns_transf_matrix.12
CIF
The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
Also known as: _diffrn_reflns_transf_matrix_12, _diffrn_reflns.transf_matrix[1][2]
_diffrn_reflns_transf_matrix.13
CIF
The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
Also known as: _diffrn_reflns_transf_matrix_13, _diffrn_reflns.transf_matrix[1][3]
_diffrn_reflns_transf_matrix.21
CIF
The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
Also known as: _diffrn_reflns_transf_matrix_21, _diffrn_reflns.transf_matrix[2][1]
_diffrn_reflns_transf_matrix.22
CIF
The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
Also known as: _diffrn_reflns_transf_matrix_22, _diffrn_reflns.transf_matrix[2][2]
_diffrn_reflns_transf_matrix.23
CIF
The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
Also known as: _diffrn_reflns_transf_matrix_23, _diffrn_reflns.transf_matrix[2][3]
_diffrn_reflns_transf_matrix.31
CIF
The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
Also known as: _diffrn_reflns_transf_matrix_31, _diffrn_reflns.transf_matrix[3][1]
_diffrn_reflns_transf_matrix.32
CIF
The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
Also known as: _diffrn_reflns_transf_matrix_32, _diffrn_reflns.transf_matrix[3][2]
_diffrn_reflns_transf_matrix.33
CIF
The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
Also known as: _diffrn_reflns_transf_matrix_33, _diffrn_reflns.transf_matrix[3][3]
_diffrn_reflns_transf_matrix.Tij
CIF
Elements of the matrix used to transform the diffraction reflection indices _diffrn_refln.hkl into the _refln.hkl indices.
|11 12 13|
(h k l) diffraction |21 22 23| = (h' k' l')
|31 32 33|
DIFFRN_SCALE_GROUP
CIF
Data items in the DIFFRN_SCALE_GROUP category record details of the scaling factors applied to place all intensities in the raw measured diffraction data on a common scale.
Scaling groups might, for instance, correspond to each film in a multi-film data set or each crystal in a multi-crystal data set.
_diffrn_scale_group.code
CIF
Code identifying a specific scale group of reflections (e.g. for multi-film or multi-crystal data).
Also known as: _diffrn_scale_group_code
Examples:
1
2
3
s1
A
B
c1
c2
c3
_diffrn_scale_group.I_net
CIF
The scale for a specific measurement group of reflections which is to be multiplied with the net intensity to place all intensities on a common scale.
Also known as: _diffrn_scale_group_I_net
_diffrn_scale_group.I_net_su
CIF
Standard uncertainty of _diffrn_scale_group.I_net.
DIFFRN_SOURCE
CIF
Data items in the DIFFRN_SOURCE category record details of the source of radiation used in the diffraction experiment.
_diffrn_source.beamline
CIF
The name of the beamline at the synchrotron or other large-scale experimental facility at which the experiment was conducted.
Example:
I19
_diffrn_source.convergence_angle
CIF
The angle of convergence of the source beam (for example in convergent-beam electron diffraction). The convergence angle is the angular spread of the cone of illumination (i.e. 2α, where the semi-angle α is measured from the axis defining the beam direction).
_diffrn_source.current
CIF
The generator current at which the radiation source device was operated.
Also known as: _diffrn_source_current
_diffrn_source.description
CIF
**DEPRECATED**
The general class of the source of radiation. This is deprecated. Use _diffrn_source.device and _diffrn_source.details.
Also known as: _diffrn_source, _diffrn_radiation_source, _diffrn_source.source
_diffrn_source.details
CIF
A description of special aspects of the source not covered by other data items.
Also known as: _diffrn_source_details
_diffrn_source.device
CIF
Enumerated code for the device providing the source of radiation.
_diffrn_source.ed_diffracting_area_selection
CIF
Enumerated code for the technique in electron diffraction used to select the region of the sample from which the diffraction pattern is obtained.
_diffrn_source.facility
CIF
The name of the synchrotron or other large-scale experimental facility at which the experiment was conducted. Names should conform to the spelling and format used in the 'Light Sources of the World' listing of lightsources.org (https://lightsources.org/lightsources-of-the-world/)
Example:
Diamond Light Source
_diffrn_source.make
CIF
Description of the make, model or name of the radiation source device. Large-scale facilities should use _diffrn_source.facility and _diffrn_source.beamline to identify the source of radiation.
Also known as: _diffrn_source_make, _diffrn_source.type, _diffrn_source_type
Example:
Rigaku RU2012-05-07
_diffrn_source.power
CIF
The generator power at which the radiation source device was operated.
Also known as: _diffrn_source_power
_diffrn_source.size
CIF
A description of the collimated source beam as viewed from the sample.
Also known as: _diffrn_source_size
Examples:
8 mm x 0.4 mm fine-focus
broad focus
300 nm electron beam in NBED (nano-beam electron diffraction)
1 micrometre aperture size in SAED (selected-aperture el. diffr.)
_diffrn_source.take_off_angle
CIF
The complement of the angle in degrees between the normal to the surface of the X-ray tube target and the primary X-ray beam for beams generated by traditional X-ray tubes.
Also known as: _diffrn_source_take-off_angle, _diffrn_source.take-off_angle
_diffrn_source.target
CIF
The chemical element symbol for the radiation source target (usually the anode). This can be used also for spallation sources.
Also known as: _diffrn_source_target
_diffrn_source.voltage
CIF
The generator voltage at which the radiation source device was operated.
Also known as: _diffrn_source_voltage
DIFFRN_STANDARDS
CIF
Data items in the DIFFRN_STANDARDS category record details about the set of standard reflections used to monitor intensity stability during the measurement of diffraction intensities.
Note that these records describe properties common to the set of standard reflections, not the standard reflections themselves.
_diffrn_standards.decay_percent
CIF
The percentage decrease in the mean of the intensities for the standard reflections from the start to the finish of the measurement process. This value affords a measure of the overall decay in crystal quality during measurement. Negative values only occur in exceptional instances where the final intensities are greater than the initial ones. If no measurable decay has occurred, the standard uncertainty should be quoted to indicate the maximum possible value the decay might have. A range of 3 standard uncertainties is considered possible. Thus 0.0(1) would indicate a decay of less than 0.3% or an enhancement of less than 0.3%.
Also known as: _diffrn_standards_decay_%, _diffrn_standards.decay_%, _diffrn_standards_decay_percent
Examples:
0.5(1)
-1(1)
0.0(2)
_diffrn_standards.decay_percent_su
CIF
Standard uncertainty of _diffrn_standards.decay_percent.
_diffrn_standards.interval_count
CIF
The number of reflection intensities between the measurement of standard reflection intensities.
Also known as: _diffrn_standards_interval_count
_diffrn_standards.interval_time
CIF
Time between the standard reflection measurements.
Also known as: _diffrn_standards_interval_time
_diffrn_standards.number
CIF
The number of unique standard reflections used during the measurement of the diffraction intensities.
Also known as: _diffrn_standards_number
_diffrn_standards.scale_su_average
CIF
The average standard uncertainty of the individual standard scales applied to the intensity data.
Also known as: _diffrn_standards_scale_sigma, _diffrn_standards.scale_sigma, _diffrn_standards.scale_u, _diffrn_standards_scale_u
_diffrn_standards.scale_su_average_su
CIF
Standard uncertainty of _diffrn_standards.scale_su_average.
DIFFRN_STANDARD_REFLN
CIF
Data items in the DIFFRN_STANDARD_REFLN category record details of the `standard' reflections measured repeatedly to monitor variations in intensity due to source flux, environment conditions or crystal quality.
Note that these are the individual standard reflections, not the results of the analysis of the standard reflections.
_diffrn_standard_refln.code
CIF
Code identifying a standard reflection used to monitor source intensity variations or crystal degradation or movement during data collection.
Also known as: _diffrn_standard_refln_code, _diffrn_standard_refln.diffrn_id
Example:
s1
_diffrn_standard_refln.hkl
CIF
Miller indices of a standard reflection.
_diffrn_standard_refln.index_h
CIF
The index of a reciprocal space vector.
Also known as: _diffrn_standard_refln_index_h
_diffrn_standard_refln.index_k
CIF
The index of a reciprocal space vector.
Also known as: _diffrn_standard_refln_index_k
_diffrn_standard_refln.index_l
CIF
The index of a reciprocal space vector.
Also known as: _diffrn_standard_refln_index_l
DIFFRN_MEASUREMENT
CIF
Data items in the DIFFRN_MEASUREMENT category describe the sample mounting, positioning, and measurement strategy.
_diffrn_measurement.ambient_temperature_device_make
CIF
The make, model or name of the cooling device used during intensity measurement.
Also known as: _diffrn_measurement_ambient_temperature_device_make
Examples:
Oxford Cryostream 800
Bruker Kryoflex II
_diffrn_measurement.details
CIF
A description of special aspects of the diffraction measurement.
Also known as: _diffrn_measurement_details, _diffrn.measurement_details
Example:
440 frames of 0.25°
_diffrn_measurement.device_class
CIF
The general class of goniometer or device used to support and orient the specimen.
Also known as: _diffrn_measurement_device, _diffrn.measurement_device_class, _diffrn_measurement.device
Examples:
three-circle diffractometer
four-circle diffractometer
κ-geometry diffractometer
oscillation camera
precession camera
_diffrn_measurement.device_details
CIF
Details of the goniometer device used in the diffraction experiment.
Also known as: _diffrn_measurement_device_details, _diffrn.measurement_device_details
Example:
commercial goniometer modified locally to allow for 90° θ arc
_diffrn_measurement.device_make
CIF
The make, model or name of the goniometer device used.
Also known as: _diffrn_measurement_device_type, _diffrn.measurement_device_make, _diffrn_measurement.device_type
Examples:
Supper model q
Huber model r
Enraf-Nonius model s
home-made
_diffrn_measurement.method
CIF
A description of the scan method used to measure diffraction intensities.
Also known as: _diffrn_measurement_method, _diffrn.measurement_method
Example:
profile data from θ/2θ scans
_diffrn_measurement.method_precession
CIF
Yes or no flag indicating if the radiation beam illuminates the sample at an angle that is rotated about a precession axis.
_diffrn_measurement.rotation_mode
CIF
Code describing the technique used to sample as completely as possible the accessible range of reciprocal space.
_diffrn_measurement.sample_tracking
CIF
Yes or no flag indicating if a tracking method to follow the crystal was used in the data acquisition. Typically used to track very small crystals in electron diffraction experiments.
_diffrn_measurement.sample_tracking_method
CIF
Description of the method used to follow the crystal during data collection.
Example:
Electron-beam tracking by PyFast-ADT
_diffrn_measurement.specimen_attachment_type
CIF
The way in which the sample is attached to the sample holder,
including the type of adhesive material used if relevant. The sample
holder is usually wholly outside the beam, whereas the attachment
method may cause non-sample material to be illuminated. If the
attachment method is not included in the list below, 'other' should be
chosen and details provided in _diffrn_measurement.specimen_support.
_diffrn_measurement.specimen_support
CIF
The physical device used to support the crystal during data collection.
Also known as: _diffrn_measurement_specimen_support, _diffrn.measurement_specimen_support
Examples:
glass capillary
quartz capillary
fiber
metal loop
REFLN
CIF
Data items in the REFLN category record details about the reflections used to determine the ATOM_SITE data items.
The REFLN data items refer to individual reflections and must be included in looped lists.
The REFLNS data items specify the parameters that apply to all reflections.
_refln.A_calc
CIF
The calculated real structure-factor component A =|Fcalc|cos(phase).
Also known as: _refln_A_calc
_refln.A_calc_su
CIF
Standard uncertainty of _refln.A_calc.
_refln.A_meas
CIF
The measured real structure-factor component A =|Fmeas|cos(phase).
Also known as: _refln_A_meas
_refln.A_meas_su
CIF
Standard uncertainty of _refln.A_meas.
_refln.B_calc
CIF
The calculated imaginary structure-factor component B =|Fcalc|sin(phase).
Also known as: _refln_B_calc
_refln.B_calc_su
CIF
Standard uncertainty of _refln.B_calc.
_refln.B_meas
CIF
The measured imaginary structure-factor component B =|Fmeas|sin(phase).
Also known as: _refln_B_meas
_refln.B_meas_su
CIF
Standard uncertainty of _refln.B_meas.
_refln.class_code
CIF
Code identifying the class to which this reflection has been
assigned. This code must match a value of _reflns_class.code.
Reflections may be grouped into classes for a variety of
purposes. For example, for modulated structures each reflection
class may be defined by the number m = Sum | m~i~ |, where the m~i~
are the integer coefficients that, in addition to h,k,l, index
the corresponding diffraction vector in the basis defined
for the reciprocal lattice.
Also known as: _refln_class_code
_refln.d_spacing
CIF
The distance in angstroms between lattice planes in the crystal
with the indices _refln.hkl for this reflection.
Also known as: _refln_d_spacing
_refln.F_calc
CIF
The structure-factor amplitude for the reflection calculated from the atom site data.
Also known as: _refln_F_calc
_refln.F_calc_su
CIF
Standard uncertainty of _refln.F_calc.
_refln.F_complex
CIF
The structure-factor vector for the reflection calculated from the atom site data.
Also known as: _refln_F_complex
_refln.F_complex_su
CIF
Standard uncertainty of _refln.F_complex.
_refln.F_meas
CIF
The structure-factor amplitude for the reflection derived from the measured intensities.
Also known as: _refln_F_meas
_refln.F_meas_su
CIF
Standard uncertainty of _refln.F_meas.
Also known as: _refln_F_sigma, _refln.F_meas_sigma, _refln_F_meas_su
_refln.F_squared_calc
CIF
The structure-factor amplitude squared for the reflection calculated from the atom site data.
Also known as: _refln_F_squared_calc
_refln.F_squared_calc_su
CIF
Standard uncertainty of _refln.F_squared_calc.
_refln.F_squared_meas
CIF
The structure-factor amplitude for the reflection derived from the measured intensities.
Also known as: _refln_F_squared_meas
_refln.F_squared_meas_su
CIF
Standard uncertainty of _refln.F_squared_meas.
Also known as: _refln_F_squared_sigma, _refln.F_squared_sigma, _refln_F_squared_meas_su
_refln.fom
CIF
The figure of merit m for this reflection.
int P~α~ exp(i*α) dα
m = --------------------
int P~α~ dα
P~α~ = the probability that the phase angle α is correct
int is taken over the range α = 0 to 2 π.
_refln.form_factor_table
CIF
Atomic scattering factor table for the scattering angle of this diffraction vector and atom types in the structure.
_refln.hkl
CIF
The Miller indices as a reciprocal space vector.
_refln.id
CIF
_refln.id must uniquely identify the reflection.
Note that this item need not be a number; it can be any unique identifier.
_refln.include_status
CIF
Code indicating how the reflection was included in the refinement and R-factor calculations.
Also known as: _refln_include_status, _refln_observed_status, _refln.observed_status, _refln.status
_refln.index_h
CIF
The index of a reciprocal space vector.
Also known as: _refln_index_h
_refln.index_k
CIF
The index of a reciprocal space vector.
Also known as: _refln_index_k
_refln.index_l
CIF
The index of a reciprocal space vector.
Also known as: _refln_index_l
_refln.intensity_calc
CIF
The intensity of the reflection calculated from the atom site data.
Also known as: _refln_intensity_calc
_refln.intensity_calc_su
CIF
Standard uncertainty of _refln.intensity_calc.
_refln.intensity_meas
CIF
The intensity of the reflection derived from the diffraction measurements.
Also known as: _refln_intensity_meas
_refln.intensity_meas_su
CIF
Standard uncertainty of _refln.intensity_meas.
Also known as: _refln_intensity_meas_su, _refln.intensity_sigma, _refln_intensity_sigma
_refln.Lp_factor
CIF
The Lorentz-polarization factor appropriate for the instrument used to measure the diffraction intensity. This is applied to convert the net intensity into the measured F squared.
Also known as: _refln_Lp_factor
_refln.mean_path_length_tbar
CIF
Mean path length through the crystal for this diffraction vector.
Also known as: _refln_mean_path_length_tbar
_refln.phase_calc
CIF
The phase of the calculated structure factor.
Also known as: _refln_phase_calc
_refln.phase_calc_su
CIF
Standard uncertainty of _refln.phase_calc.
_refln.phase_meas
CIF
The phase of the measured structure-factor. This may be derived from the atom site data if available or from the phase solution process prior to determination of the structure.
Also known as: _refln_phase_meas
_refln.phase_meas_su
CIF
Standard uncertainty of _refln.phase_meas.
_refln.refinement_status
CIF
Status code of reflection in the structure-refinement process.
Also known as: _refln_refinement_status
_refln.scale_group_code
CIF
Code identifying the scale (if there is more than one scale) used to convert the measured structure factor to a common absolute value.
Also known as: _refln_scale_group_code
_refln.sin_theta_over_lambda
CIF
The (sin θ)/λ value for this reflection.
Also known as: _refln_sint/lambda, _refln_sin_theta_over_lambda, _refln.sint_over_lambda
_refln.symmetry_epsilon
CIF
The symmetry reinforcement factor corresponding to the number of times the reflection indices are generated identically from the space-group symmetry operations.
Also known as: _refln_symmetry_epsilon
_refln.symmetry_multiplicity
CIF
The number of reflections symmetry-equivalent under the Laue symmetry to the present reflection. In the Laue symmetry, Friedel opposites (h k l and -h -k -l) are equivalent. Tables of symmetry-equivalent reflections are available in International Tables for Crystallography, Volume A (2016), Table 3.2.3.2.
Reference: International Tables for Crystallography (2016). Volume A,
Space-group symmetry, edited by M. I. Aroyo, 6th ed. Chichester: John Wiley & Sons.
Also known as: _refln_symmetry_multiplicity
_refln.wavelength
CIF
The mean wavelength in angstroms of the radiation used to measure this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method.
Also known as: _refln_wavelength
_refln.wavelength_id
CIF
Code identifying the wavelength in the DIFFRN_RADIATION_WAVELENGTH list.
Also known as: _refln_wavelength_id
REFLNS
CIF
Data items in the REFLNS category record details about the complete set of reflections used in the structure refinement process. Note that these parameters are often similar measures to those defined in the DIFFRN categories, but differ in that the parameters refer to the reduced/transformed reflections which have been used to refine the atom site data in the ATOM_SITE category. The DIFFRN definitions refer to the diffraction measurements and the raw reflection data.
The REFLNS data items specify the parameters that apply to all reflections.
(Data items in the REFLN category refer to individual reflections and must be included in looped lists.)
_reflns.apply_dispersion_to_Fcalc
CIF
Yes or no flag on whether the anomalous dispersion scattering
components will be applied in the F complex calculation.
See _refln.F_complex.
_reflns.d_resolution_high
CIF
Highest resolution for the final REFLN data set. This corresponds to the smallest interplanar spacing (d value).
Also known as: _reflns_d_resolution_high
_reflns.d_resolution_low
CIF
Lowest resolution for the final REFLN data set. This corresponds to the largest interplanar spacing (d value).
Also known as: _reflns_d_resolution_low
_reflns.Friedel_coverage
CIF
The proportion of Friedel related reflections present in the number of
the 'independent reflections' specified by the item _reflns.number_total.
This proportion is calculated as the ratio:
[N(crystal class) - N(Laue symmetry)] / N(Laue symmetry)
where, working from the DIFFRN_REFLN list,
N(crystal class) is the number of reflections obtained on
averaging under the symmetry of the crystal class
N(Laue symmetry) is the number of reflections obtained on
averaging under the Laue symmetry.
Examples:
(a) For centrosymmetric structures its value is
necessarily equal to 0.0 as the crystal class
is identical to the Laue symmetry.
(b) For whole-sphere data for a crystal in the space
group P1, _reflns.Friedel_coverage is equal to 1.0,
as no reflection h k l is equivalent to -h -k -l
in the crystal class and all Friedel pairs
{h k l; -h -k -l} have been measured.
(c) For whole-sphere data in space group Pmm2, the value
will be < 1.0 because although reflections h k l and
-h -k -l are not equivalent when h k l indices are
non-zero, they are when l = 0.
(d) For a crystal in the space group Pmm2 measurements of the
two inequivalent octants h >= 0, k >=0, l lead to the
same value as in (c), whereas measurements of the
two equivalent octants h >= 0, k, l >= 0 will lead to
a zero value for _reflns.Friedel_coverage.
Also known as: _reflns_Friedel_coverage
_reflns.Friedel_fraction_full
CIF
The ratio of the number of Friedel pairs measured to _diffrn_reflns.theta_full to the number theoretically possible (ignoring reflections in centric projections and systematic absences throughout). In contrast to _reflns.Friedel_coverage this can take values in the full range 0 to 1 for any non-centrosymmetric space group, and so one can see at a glance how completely the Friedel pairs have been measured. For centrosymmetric space groups the value would be given as the 'not-applicable' value '.' .
Also known as: _reflns_Friedel_fraction_full
_reflns.Friedel_fraction_max
CIF
The ratio of the number of Friedel pairs measured to _diffrn_reflns.theta_max to the number theoretically possible (ignoring reflections in centric projections and systematic absences throughout). In contrast to _reflns.Friedel_coverage this can take values in the full range 0 to 1 for any non-centrosymmetric space group, and so one can see at a glance how completely the Friedel pairs have been measured. For centrosymmetric space groups the value would be given as the 'not-applicable' value '.' .
Also known as: _reflns_Friedel_fraction_max
_reflns.limit_h_max
CIF
The index of a reciprocal space vector.
Also known as: _reflns_limit_h_max
_reflns.limit_h_min
CIF
The index of a reciprocal space vector.
Also known as: _reflns_limit_h_min
_reflns.limit_k_max
CIF
The index of a reciprocal space vector.
Also known as: _reflns_limit_k_max
_reflns.limit_k_min
CIF
The index of a reciprocal space vector.
Also known as: _reflns_limit_k_min
_reflns.limit_l_max
CIF
The index of a reciprocal space vector.
Also known as: _reflns_limit_l_max
_reflns.limit_l_min
CIF
The index of a reciprocal space vector.
Also known as: _reflns_limit_l_min
_reflns.limit_max
CIF
Maximum Miller indices of refined diffraction reflections.
_reflns.limit_min
CIF
Minimum Miller indices of refined diffraction reflections.
_reflns.number_gt
CIF
Count of reflections in the REFLN set (not the DIFFRN_REFLN set) which
are significantly intense, satisfying the criterion specified by
_reflns.threshold_expression. It may
include Friedel equivalent reflections (i.e. those which are equivalent
under the Laue symmetry but inequivalent under the crystal class),
depending on the nature of the structure and the procedures used.
Also known as: _reflns_number_gt, _reflns_number_observed, _reflns.number_obs
_reflns.number_total
CIF
Number of reflections in the REFLN set (not the DIFFRN_REFLN set). It may include Friedel equivalent reflections (i.e. those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending on the nature of the structure and the procedures used.
Also known as: _reflns_number_total, _reflns_number_all, _reflns.number_all
_reflns.special_details
CIF
Description of the properties of the REFLN reflection list that are not given in other data items. Should include details about the averaging of symmetry-equivalent reflections including Friedel pairs.
Also known as: _reflns_special_details, _reflns.details
_reflns.threshold_expression
CIF
Description of the criterion used to classify a reflection as having a significant intensity. This criterion is usually expressed in terms of a u(I) or u(F) threshold, where u is the standard uncertainty.
Also known as: _reflns_threshold_expression, _reflns_observed_criterion, _reflns.observed_criterion
Example:
I>2u(I)
REFLNS_CLASS
CIF
Data items in the REFLNS_CLASS category record details, for each reflection class, about the reflections used to determine the structural parameters.
_reflns_class.code
CIF
Code identifying a reflection class.
Also known as: _reflns_class_code
Example:
c1
_reflns_class.d_res_high
CIF
Highest resolution for the reflections in this class. This corresponds to the smallest interplanar spacing (d value).
Also known as: _reflns_class_d_res_high
_reflns_class.d_res_low
CIF
Lowest resolution for the reflections in this class. This corresponds to the largest interplanar spacing (d value).
Also known as: _reflns_class_d_res_low
_reflns_class.description
CIF
Description of a reflection class.
Also known as: _reflns_class_description
Example:
H0L0 common projection reflections
_reflns_class.number_gt
CIF
Count of reflections in this REFLN class (not the DIFFRN_REFLN set)
which are significantly intense, satisfying the criterion specified
by _reflns.threshold_expression. It may
include Friedel equivalent reflections (i.e. those which are equivalent
under the Laue symmetry but inequivalent under the crystal class),
depending on the nature of the structure and the procedures used.
Also known as: _reflns_class_number_observed, _reflns_class_number_gt
_reflns_class.number_total
CIF
Count of reflections in this REFLN class (not the DIFFRN_REFLN set). It may include Friedel equivalent reflections (those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending on the nature of the structure and the procedures used.
Also known as: _reflns_class_number_total
_reflns_class.R_factor_all
CIF
Residual factor for reflections in this class used in refinement.
sum | F(meas) - F(calc) |
R(F all) = ------------------------
sum | F(meas) |
F(meas) = the measured structure-factor amplitudes
F(calc) = the calculated structure-factor amplitudes
and the sum is taken over the specified reflections.
Also known as: _reflns_class_R_factor_all
_reflns_class.R_factor_gt
CIF
Residual factor for the reflections in this class judged
significantly intense (i.e. greater than required by the
_reflns.threshold_expression) and included in the refinement.
sum | F(meas_gt) - F(calc) |
R(F gt) = --------------------------------
sum | F(meas_gt) |
F(meas_gt) = the measured structure-factor amplitudes
F(calc) = the calculated structure-factor amplitudes
and the sum is taken over the specified reflections.
Also known as: _reflns_class_R_factor_gt, _reflns_class_R_factor_observed
_reflns_class.R_Fsqd_factor
CIF
Residual factor R(F^2^) for reflections in this class judged
significantly intense (i.e. greater than required by the
_reflns.threshold_expression) and included in the refinement.
sum | F(meas_gt)^2^ - F(calc)^2^ |
R(Fsqd gt) = ------------------------------------
sum F(meas_gt)^2^
F(meas_gt)^2^ = square of the 'observed' structure factors F(calc )^2^ = square of the calculated structure factors
and the sum is taken over the specified reflections.
Also known as: _reflns_class_R_Fsqd_factor
_reflns_class.R_I_factor
CIF
Residual factor R(I) for reflections in this class judged
significantly intense (i.e. greater than required by the
_reflns.threshold_expression) and included in the refinement.
sum | I(meas_gt) - I(calc) |
R(I gt) = ----------------------------
sum | I(meas_gt) |
I(meas_gt) = the net 'observed' intensities I(calc ) = the net calculated intensities
and the sum is taken over the specified reflections.
Also known as: _reflns_class_R_I_factor
_reflns_class.wR_factor_all
CIF
For each reflection class, the weighted residual factors for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low.
( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^
wR = ( ------------------------------- ) ( sum w Y(meas)^2^ )
Y(meas) = the measured amplitudes specified by
_refine_ls.structure_factor_coef
Y(calc) = the calculated amplitudes specified by
_refine_ls.structure_factor_coef
w = the least-squares weights
and the sum is taken over the reflections of this class.
Also known as: _reflns_class_wR_factor_all
REFLNS_SCALE
CIF
Data items in the REFLNS_SCALE category specify the scales needed to place measured structure-factor coefficients on the same absolute scale.
_reflns_scale.group_code
CIF
Code identifying a reflection scale group. These names need not
correspond to _diffrn_scale_group.code names.
Also known as: _reflns_scale_group_code
_reflns_scale.meas_F
CIF
Structure factor scale for this scale group.
Also known as: _reflns_scale_meas_F
_reflns_scale.meas_F_su
CIF
Standard uncertainty of _reflns_scale.meas_F.
_reflns_scale.meas_F_squared
CIF
Structure factor squared scale for this scale group.
Also known as: _reflns_scale_meas_F_squared
_reflns_scale.meas_F_squared_su
CIF
Standard uncertainty of _reflns_scale.meas_F_squared.
_reflns_scale.meas_intensity
CIF
Net intensity scale for this scale group.
Also known as: _reflns_scale_meas_intensity
_reflns_scale.meas_intensity_su
CIF
Standard uncertainty of _reflns_scale.meas_intensity.
REFLNS_SHELL
CIF
Data items in the REFLNS_SHELL category provide information about reflections divided into shells bounded by d resolution limits.
_reflns_shell.d_res_high
CIF
Highest resolution for the reflections in this shell. This corresponds to the smallest interplanar spacing (d value).
Also known as: _reflns_shell_d_res_high
_reflns_shell.d_res_limits
CIF
Resolution for the reflections in this shell stored as the list of lowest and highest values.
_reflns_shell.d_res_low
CIF
Lowest resolution for the reflections in this shell. This corresponds to the largest interplanar spacing (d value).
Also known as: _reflns_shell_d_res_low
_reflns_shell.meanI_over_suI_all
CIF
Ratio of the mean intensity in a shell to the mean standard uncertainty of the intensities in the shell.
Also known as: _reflns_shell_meanI_over_uI_all, _reflns_shell_meanI_over_sigI_all, _reflns_shell.meanI_over_sigI_all, _reflns_shell.meanI_over_uI_all
_reflns_shell.meanI_over_suI_gt
CIF
Ratio of the mean intensity of significantly intense reflections (see
_reflns.threshold_expression) in this shell to the mean standard
uncertainty of the intensities in the shell.
Also known as: _reflns_shell_meanI_over_sigI_obs, _reflns_shell.meanI_over_sigI_obs, _reflns_shell.meanI_over_sigI_gt, _reflns_shell_meanI_over_sigI_gt, _reflns_shell.meanI_over_uI_gt, _reflns_shell_meanI_over_uI_gt
_reflns_shell.number_measured_all
CIF
Total count of reflections measured for this resolution shell.
Also known as: _reflns_shell_number_measured_all
_reflns_shell.number_measured_gt
CIF
The number of reflections measured for this resolution shell which are
significantly intense (see _reflns.threshold_expression).
Also known as: _reflns_shell_number_measured_obs, _reflns_shell.number_measured_obs, _reflns_shell_number_measured_gt
_reflns_shell.number_possible
CIF
Count of symmetry-unique reflections possible in this reflection shell.
Also known as: _reflns_shell_number_possible, _reflns_shell.number_possible_all
_reflns_shell.number_unique_all
CIF
Count of symmetry-unique reflections present in this reflection shell.
Also known as: _reflns_shell_number_unique_all
_reflns_shell.number_unique_gt
CIF
Number of symmetry-unique reflections present in this reflection shell
which are significantly intense (see _reflns.threshold_expression).
Also known as: _reflns_shell_number_unique_gt, _reflns_shell_number_unique_obs, _reflns_shell.number_unique_obs
_reflns_shell.percent_possible_all
CIF
Percentage of reflections present in this shell over that possible.
Also known as: _reflns_shell_percent_possible_all
_reflns_shell.percent_possible_gt
CIF
Percentage of reflections present in this shell which are significantly
intense (see _reflns.threshold_expression), over that possible.
Also known as: _reflns_shell_percent_possible_gt, _reflns_shell_percent_possible_obs, _reflns_shell.percent_possible_obs
_reflns_shell.Rmerge_F_all
CIF
The value of Rmerge(F) for all reflections in a given shell.
sum~i~ ( sum~j~ | F~j~ - <F> | )
Rmerge(F) = --------------------------------
sum~i~ ( sum~j~ <F> )
F~j~ = the amplitude of the jth observation of reflection i
<F> = the mean of the amplitudes of all observations of
reflection i
sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection.
Also known as: _reflns_shell_Rmerge_F_all
_reflns_shell.Rmerge_F_gt
CIF
The value of Rmerge(F) for reflections in a shell which are significantly intense (see _reflns.threshold_expression). The residual merge expression is shown in the _reflns_shell.Rmerge_F_all definition.
Also known as: _reflns_shell_Rmerge_F_obs, _reflns_shell.Rmerge_F_obs, _reflns_shell_Rmerge_F_gt
_reflns_shell.Rmerge_I_all
CIF
The value of Rmerge(I) for all reflections in a given shell.
sum~i~ ( sum~j~ | I~j~ - <I> | )
Rmerge(I) = --------------------------------
sum~i~ ( sum~j~ <I> )
I~j~ = the intensity of the jth observation of reflection i
<I> = the mean of the intensities of all observations of
reflection i
sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection.
Also known as: _reflns_shell_Rmerge_I_all
_reflns_shell.Rmerge_I_gt
CIF
The value of Rmerge(I) for reflections in a shell which are significantly intense (see _reflns.threshold_expression). The residual merge expression is shown in the _reflns_shell.Rmerge_I_all definition.
Also known as: _reflns_shell_Rmerge_I_obs, _reflns_shell.Rmerge_I_obs, _reflns_shell_Rmerge_I_gt
EXPTL
CIF
Data items in the EXPTL category describe general aspects of the experiment not directly associated with diffraction measurements or the application of other structure-determination techniques, and which are not more precisely specified by its various child categories.
_exptl.crystals_number
CIF
The total number of crystals used in the measurement of intensities.
Also known as: _exptl_crystals_number
_exptl.method
CIF
The method used in the experiment.
Examples:
single-crystal x-ray diffraction
single-crystal neutron diffraction
single-crystal electron diffraction
fiber x-ray diffraction
fiber neutron diffraction
fiber electron diffraction
single-crystal joint x-ray and neutron diffraction
single-crystal joint x-ray and electron diffraction
solution nmr
solid-state nmr
theoretical model
other
_exptl.method_details
CIF
A description of special aspects of the experimental method.
Examples:
29 structures
minimized average structure
_exptl.method_id_PaNET
CIF
An identifier from the PaNET ontology matching the experimental technique used to obtain the data. For more details, see https://expands-eu.github.io/ExPaNDS-experimental-techniques-ontology/.
Example:
http://purl.org/pan-science/PaNET/PaNET01102
_exptl.special_details
CIF
Details of the experiment prior to intensity measurement.
See also _exptl_crystal.preparation.
Also known as: _exptl_special_details, _exptl.details
_exptl.transmission_factor_max
CIF
The calculated maximum value of the transmission factor for
the specimen. Its value does not include the effects of
absorption in the specimen mount. The presence of this
item does not imply that the structure factors have been
corrected for absorption. For the applied correction see
_exptl_absorpt.correction_T_max.
Also known as: _exptl_transmission_factor_max
_exptl.transmission_factor_max_su
CIF
Standard uncertainty of _exptl.transmission_factor_max.
_exptl.transmission_factor_min
CIF
The calculated minimum value of the transmission factor for
the specimen. Its value does not include the effects of
absorption in the specimen mount. The presence of this
item does not imply that the structure factors have been
corrected for absorption. For the applied correction see
_exptl_absorpt.correction_T_min.
Also known as: _exptl_transmission_factor_min
_exptl.transmission_factor_min_su
CIF
Standard uncertainty of _exptl.transmission_factor_min.
CHEMICAL
CIF
Data items in the CHEMICAL category record details about the composition and chemical properties of the compound. The formula data items must be consistent with those that specify the density, unit-cell and Z values.
_chemical.absolute_configuration
CIF
Necessary conditions for the assignment of a molecular absolute configuration are given by H. D. Flack and G. Bernardinelli (1999, 2000).
References:
Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915.
https://doi.org/10.1107/S0108767399004262
Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148.
https://doi.org/10.1107/S0021889800007184
Also known as: _chemical_absolute_configuration
_chemical.compound_source
CIF
Description of the source of the compound under study, or of the parent molecule if a simple derivative is studied. This includes the place of discovery for minerals or the actual source of a natural product.
Also known as: _chemical_compound_source
_chemical.enantioexcess_bulk
CIF
The enantioexcess of the bulk material from which the crystals were grown. A value of 0.0 indicates the racemate. A value of 1.0 indicates that the compound is enantiomerically pure. Enantioexcess is defined in the IUPAC Recommendations (Moss et al., 1996). The composition of the crystal and bulk must be the same.
Reference: Moss G. P. et al. (1996). Basic terminology of stereochemistry.
Pure Appl. Chem. 68, 2193-2222. https://doi.org/10.1351/pac199668122193 https://iupac.qmul.ac.uk/stereo/
Also known as: _chemical_enantioexcess_bulk
_chemical.enantioexcess_bulk_su
CIF
Standard uncertainty of _chemical.enantioexcess_bulk.
_chemical.enantioexcess_bulk_technique
CIF
Technique used to determine the enantioexcess of the bulk compound.
Also known as: _chemical_enantioexcess_bulk_technique
_chemical.enantioexcess_crystal
CIF
The enantioexcess of the crystal used for the diffraction study. A value of 0.0 indicates the racemate. A value of 1.0 indicates that the crystal is enantiomerically pure. Enantioexcess is defined in the IUPAC Recommendations (Moss et al., 1996). Reference: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry.
Pure Appl. Chem., 68, 2193-2222. https://doi.org/10.1351/pac199668122193 https://iupac.qmul.ac.uk/stereo/
Also known as: _chemical_enantioexcess_crystal
_chemical.enantioexcess_crystal_su
CIF
Standard uncertainty of _chemical.enantioexcess_crystal.
_chemical.enantioexcess_crystal_technique
CIF
Technique used to determine the enantioexcess of the crystal.
Also known as: _chemical_enantioexcess_crystal_technique
_chemical.identifier_InChI
CIF
The IUPAC International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode molecular information and to facilitate the search for such information in databases and on the web. Reference: McNaught, A. (2006). Chem. Int., 28(6), 12-14.
https://doi.org/10.1515/ci.2006.28.6.12 https://www.iupac.org/inchi/
Also known as: _chemical_identifier_InChI
Example:
InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
_chemical.identifier_InChI_key
CIF
The InChIKey is a compact hashed version of the full InChI (IUPAC International Chemical Identifier), designed to allow for easy web searches of chemical compounds. See https://www.iupac.org/inchi/
Also known as: _chemical_identifier_InChI_key
Example:
OROGSEYTTFOCAN-DNJOTXNNSA-N
_chemical.identifier_InChI_version
CIF
InChI software release version used to generate the
_chemical.identifier_InChI value.
Also known as: _chemical_identifier_InChI_version
Example:
1.03
_chemical.melting_point
CIF
The temperature at which a crystalline solid changes to a liquid.
Also known as: _chemical_melting_point
_chemical.melting_point_su
CIF
Standard uncertainty of _chemical.melting_point.
_chemical.melting_point_gt
CIF
A temperature above which the melting point lies.
_chemical.melting_point should be used in preference where possible.
Also known as: _chemical_melting_point_gt
_chemical.melting_point_lt
CIF
A temperature below which the melting point lies.
_chemical.melting_point should be used in preference where possible.
Also known as: _chemical_melting_point_lt
_chemical.name_common
CIF
Trivial name by which the compound is commonly known.
Also known as: _chemical_name_common
_chemical.name_mineral
CIF
Mineral name accepted by the International Mineralogical Association. Use only for natural minerals.
Also known as: _chemical_name_mineral
_chemical.name_structure_type
CIF
Commonly used structure-type name. Usually only applied to minerals or inorganic compounds.
Also known as: _chemical_name_structure_type
_chemical.name_systematic
CIF
IUPAC or Chemical Abstracts full name of the compound.
Also known as: _chemical_name_systematic
_chemical.optical_rotation
CIF
The optical rotation in solution of the compound is specified in the following format:
'[α]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)'
where: TEMP is the temperature of the measurement in degrees Celsius,
WAVE is an indication of the wavelength of the light
used for the measurement,
CONC is the concentration of the solution given as the
mass of the substance in g in 100 ml of solution,
SORT is the signed value (preceded by a + or a - sign)
of 100.α/(l.c), where α is the signed optical
rotation in degrees measured in a cell of length l in
dm and c is the value of CONC in g, and
SOLV is the chemical formula of the solvent.
Also known as: _chemical_optical_rotation
Example:
[α]^25^~D~ = +108 (c = 3.42, CHCl~3~)
_chemical.properties_biological
CIF
A free-text description of the biological properties of the material.
Also known as: _chemical_properties_biological
Examples:
diverse biological activities including use as a laxative
and strong antibacterial activity against S. aureus and weak
activity against cyclooxygenase-1 (COX-1)
antibiotic activity against Bacillus subtilis (ATCC 6051)
but no significant activity against Candida albicans
(ATCC 14053), Aspergillus flavus (NRRL 6541) and Fusarium
verticillioides (NRRL 25457)
weakly potent lipoxygenase nonredox inhibitor
no influenza A virus sialidase inhibitory and
plaque reduction activities
low toxicity against Drosophila melanogaster
_chemical.properties_physical
CIF
A free-text description of the physical properties of the material.
Also known as: _chemical_properties_physical
Examples:
air-sensitive
moisture-sensitive
hygroscopic
deliquescent
oxygen-sensitive
photo-sensitive
pyrophoric
semiconductor
ferromagnetic at low temperature
paramagnetic and thermochromic
_chemical.temperature_decomposition
CIF
The temperature at which a crystalline solid decomposes.
Also known as: _chemical_temperature_decomposition
_chemical.temperature_decomposition_su
CIF
Standard uncertainty of _chemical.temperature_decomposition.
Also known as: _chemical_temperature_decomposition_su, _chemical.temperature_decomposition_esd
_chemical.temperature_decomposition_gt
CIF
The temperature above which a crystalline solid decomposes.
_chemical.temperature_decomposition should be used in preference.
Also known as: _chemical_temperature_decomposition_gt
_chemical.temperature_decomposition_lt
CIF
The temperature below which a crystalline solid decomposes.
_chemical.temperature_decomposition should be used in preference.
Also known as: _chemical_temperature_decomposition_lt
_chemical.temperature_sublimation
CIF
The temperature at which a crystalline solid sublimates.
Also known as: _chemical_temperature_sublimation
_chemical.temperature_sublimation_su
CIF
Standard uncertainty of _chemical.temperature_sublimation.
Also known as: _chemical_temperature_sublimation_su, _chemical.temperature_sublimation_esd
_chemical.temperature_sublimation_gt
CIF
The temperature above which a crystalline solid sublimates.
_chemical.temperature_sublimation should be used in preference.
Also known as: _chemical_temperature_sublimation_gt
_chemical.temperature_sublimation_lt
CIF
The temperature below which a crystalline solid sublimates.
_chemical.temperature_sublimation should be used in preference.
Also known as: _chemical_temperature_sublimation_lt
CHEMICAL_CONN_ATOM
CIF
Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND categories record details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. In particular, the CHEMICAL_CONN_ATOM data items provide information about the chemical properties of the atoms in the structure. In cases where crystallographic and molecular symmetry elements coincide they must also contain symmetry-generated atoms, so as to describe a complete chemical entity.
_chemical_conn_atom.charge
CIF
The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams.
Also known as: _chemical_conn_atom_charge
_chemical_conn_atom.display_x
CIF
The 2D Cartesian x coordinate of the position of this atom in a chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal.
Also known as: _chemical_conn_atom_display_x
_chemical_conn_atom.display_y
CIF
The 2D Cartesian y coordinate of the position of this atom in a chemical diagram. The coordinate origin is at the lower left corner, the y axis is vertical.
Also known as: _chemical_conn_atom_display_y
_chemical_conn_atom.NCA
CIF
The number of connected atoms excluding terminal hydrogen atoms.
Also known as: _chemical_conn_atom_NCA
_chemical_conn_atom.NH
CIF
The total number of hydrogen atoms attached to this atom,
regardless of whether they are included in the refinement or
the ATOM_SITE list. This number will be the same as
_atom_site.attached_hydrogens only if none of the hydrogen
atoms appear in the ATOM_SITE list.
Also known as: _chemical_conn_atom_NH
_chemical_conn_atom.number
CIF
The chemical sequence number to be associated with this atom.
Also known as: _chemical_conn_atom_number
_chemical_conn_atom.type_symbol
CIF
A code identifying the atom type. This code must match an
_atom_type.symbol code in the ATOM_TYPE list.
Also known as: _chemical_conn_atom_type_symbol
CHEMICAL_CONN_BOND
CIF
Data items in the CHEMICAL_CONN_BOND category specify the connections between the atom sites in the CHEMICAL_CONN_ATOM list and the nature of the chemical bond between these atoms. These are details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships.
_chemical_conn_bond.atom_1
CIF
The index identifier of the first atom in a bond connecting two atom sites.
These identifiers must match with chemical sequence numbers specified as
_chemical_conn_atom.number values. These link the
bond connection to the chemical numbering and atom sites.
Also known as: _chemical_conn_bond_atom_1, _chem_comp_bond.atom_id_1
_chemical_conn_bond.atom_2
CIF
The index identifier of the second atom in a bond connecting two atom sites.
These identifiers must match with chemical sequence numbers specified as
_chemical_conn_atom.number values. These link the
bond connection to the chemical numbering and atom sites.
Also known as: _chemical_conn_bond_atom_2, _chem_comp_bond.atom_id_2
_chemical_conn_bond.distance
CIF
The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance.
Also known as: _chem_comp_bond.value_dist
_chemical_conn_bond.id
CIF
Unique identifier for the bond.
_chemical_conn_bond.type
CIF
The chemical bond type associated with the connection between the two sites
_chemical_conn_bond.atom_1 and *_2.
Also known as: _chemical_conn_bond_type, _chem_comp_bond.value_order
CHEMICAL_FORMULA
CIF
Data items in the CHEMICAL_FORMULA category specify the composition and chemical properties of the compound. The formula data items must agree with those that specify the density, unit-cell and Z values.
The following rules apply to the construction of the data items _chemical_formula.analytical, *.structural and *.sum. For the data item *.moiety the formula construction is broken up into residues or moieties, i.e. groups of atoms that form a molecular unit or molecular ion. The general rules given below apply within each moiety, but different requirements apply to the way that moieties are connected (see _chemical_formula.moiety).
(1) Only recognized element symbols may be used.
(2) Each element symbol is followed by a 'count' number. A count of
'1' may be omitted.
(3) A space or parenthesis must separate each cluster of (element symbol + count).
(4) Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parentheses. That is, all element and group multipliers are assumed to be printed as subscripted numbers. [An exception to this rule exists for *.moiety formulae where pre- and post-multipliers are permitted for molecular units].
(5) Unless the elements are ordered in a manner that corresponds to their chemical structure, as in _chemical_formula.structural, the order of the elements within any group or moiety depends on whether or not carbon is present. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetical order of their symbol. This is the 'Hill' system used by Chemical Abstracts. This ordering is used in _chemical_formula.moiety and _chemical_formula.sum.
Example:
_chemical_formula.IUPAC '[Mo (C O)4 (C18 H33 P)2]' _chemical_formula.moiety 'C40 H66 Mo O4 P2' _chemical_formula.structural '((C O)4 (P (C6 H11)3)2)Mo' _chemical_formula.sum 'C40 H66 Mo O4 P2' _chemical_formula.weight 768.81
_chemical_formula.analytical
CIF
Formula determined by standard chemical analysis including trace elements. Parentheses are used only for standard uncertainties (s.u.'s).
Also known as: _chemical_formula_analytical
Example:
Fe2.45(2) Ni1.60(3) S4
_chemical_formula.IUPAC
CIF
Formula expressed in conformance with IUPAC rules for inorganic and metal-organic compounds where these conflict with the rules for any other CHEMICAL_FORMULA entries. Typically used for formatting a formula in accordance with journal rules. This should appear in the data block in addition to the most appropriate of the other CHEMICAL_FORMULA data names.
Reference: IUPAC (1990). Nomenclature of Inorganic Chemistry.
Oxford: Blackwell Scientific Publications.
Also known as: _chemical_formula_IUPAC
Example:
[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H
_chemical_formula.moiety
CIF
Formula with each discrete bonded residue or ion shown as a separate moiety. See the CHEMICAL_FORMULA category description for rules for writing chemical formulae. In addition to the general formulae requirements, the following rules apply:
(1) Moieties are separated by commas ','. (2) The order of elements within a moiety follows general rule (5) in CHEMICAL_FORMULA. (3) Parentheses are not used within moieties but may surround a moiety. Parentheses may not be nested. (4) Charges should be placed at the end of the moiety. The charge '+' or '-' may be preceded by a numerical multiplier and should be separated from the last (element symbol + count) by a space. Pre- or post-multipliers may be used for individual moieties.
Also known as: _chemical_formula_moiety
Examples:
C7 H4 Cl Hg N O3 S
C12 H17 N4 O S 1+, C6 H2 N3 O7 1-
C12 H16 N2 O6, 5(H2 O1)
(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)
_chemical_formula.structural
CIF
Formula for inorganics, organometallics, metal complexes etc., in which bonded groups are preserved as discrete entities within parentheses, with post-multipliers as required. The order of the elements should give as much information as possible about the chemical structure. Parentheses may be used and nested as required. Within each group, the general considerations (1)-(4) of the rules for writing formulae in the CHEMICAL_FORMULA category description apply.
This formula should correspond to the structure as actually reported,
i.e. trace elements not included in atom-type and atom-site lists
should not be included (see also _chemical_formula.analytical).
Also known as: _chemical_formula_structural
Examples:
(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2
Ca ((Cl O3)2 O)2 (H2 O)6
_chemical_formula.sum
CIF
Formula in which all discrete bonded residues and ions are summed over the constituent elements, following the ordering given in general rule (5) of the CHEMICAL_FORMULA category description. Parentheses are not normally used.
Also known as: _chemical_formula_sum
Example:
C18 H19 N7 O8 S
_chemical_formula.weight
CIF
This mass should correspond to the formulae given under _chemical_formula.structural, *.IUPAC, *.moiety or *.sum and, together with the Z value and cell parameters, should yield the density given as _exptl_crystal.density_diffrn.
Also known as: _chemical_formula_weight
_chemical_formula.weight_meas
CIF
Formula mass measured by a non-diffraction experiment.
Also known as: _chemical_formula_weight_meas
_chemical_formula.weight_meas_su
CIF
Standard uncertainty of _chemical_formula.weight_meas.
EXPTL_ABSORPT
CIF
The category of data items used to specify the experimental details of the absorption measurements and corrections to the diffraction data.
_exptl_absorpt.coefficient_mu
CIF
The linear absorption coefficient, μ, calculated from the atomic content of the cell, the density and the radiation wavelength.
Also known as: _exptl_absorpt_coefficient_mu, _exptl.absorpt_coefficient_mu
_exptl_absorpt.coefficient_mu_su
CIF
Standard uncertainty of _exptl_absorpt.coefficient_mu.
_exptl_absorpt.correction_T_max
CIF
The maximum transmission factor for the crystal and radiation applied to the measured intensities. It includes the correction for absorption by the specimen mount and diffractometer as well as by the specimen itself. These values give the transmission (T) factor by which measured intensities have been REDUCED due to absorption. Sometimes referred to as absorption correction A or 1/A* (see Glusker et al., 1994).
Reference: Glusker, J. P., Lewis, M. & Rossi, M. (1994). Crystal Structure
Analysis for Chemists and Biologists. New York: Wiley-VCH.
Also known as: _exptl_absorpt_correction_T_max, _exptl.absorpt_correction_T_max
_exptl_absorpt.correction_T_min
CIF
The minimum transmission factor for the crystal and radiation applied to the measured intensities, it includes the correction for absorption by the specimen mount and diffractometer as well as by the specimen itself. These values give the transmission (T) factor by which measured intensities have been REDUCED due to absorption. Sometimes referred to as absorption correction A or 1/A* (see Glusker et al., 1994).
Reference: Glusker, J. P., Lewis, M. & Rossi, M. (1994). Crystal Structure
Analysis for Chemists and Biologists. New York: Wiley-VCH.
Also known as: _exptl_absorpt_correction_T_min, _exptl.absorpt_correction_T_min
_exptl_absorpt.correction_type
CIF
Code identifying the absorption correction type and method. The 'empirical' approach should NOT be used if more detailed information on the crystal shape is available.
Also known as: _exptl_absorpt_correction_type, _exptl.absorpt_correction_type
_exptl_absorpt.process_details
CIF
Description of the absorption correction process applied to the measured intensities. A literature reference should be supplied for psi-scan or multi-scan techniques.
Also known as: _exptl_absorpt_process_details, _exptl.absorpt_process_details
Examples:
Tompa analytical
MolEN (Fair, 1990)
(North, Phillips & Mathews, 1968)
_exptl_absorpt.special_details
CIF
Details of the absorption correction process applied to the measured intensities that cannot otherwise be given using other data items from the EXPTL_ABSORPT category.
Also known as: _exptl_absorpt_special_details
Examples:
X-ray beam inhomogeneity and goniometer imperfection account
for much of the difference between estimated values of Tmin
and Tmax and the _exptl_absorpt.correction_* values.
Neutron linear absorption coefficient is wavelength
dependent. The value of 0.2216 (mm^-1^) shown in
_exptl_absorpt.coefficient_mu is the sample absorption
coefficient for a neutron wavelength at 1.0 Å.
EXPTL_CRYSTAL
CIF
Data items in the EXPTL_CRYSTAL category record details about experimental measurements on the crystal or crystals used, such as shape, size or density.
_exptl_crystal.colour
CIF
A description of the colour of the crystal.
Data items from the EXPTL_CRYSTAL_APPEARANCE category should be used in preference to this item when possible.
Also known as: _exptl_crystal_colour
Examples:
translucent pale green
dark yellow
metallic blue
red
colourless
dichroic dark purple/pale blue
_exptl_crystal.density_diffrn
CIF
Crystal density calculated from the crystal unit cell and atomic content.
Also known as: _exptl_crystal_density_diffrn
_exptl_crystal.density_diffrn_su
CIF
Standard uncertainty of _exptl_crystal.density_diffrn.
_exptl_crystal.density_meas
CIF
Crystal density measured using standard chemical and physical methods.
Also known as: _exptl_crystal_density_meas
_exptl_crystal.density_meas_su
CIF
Standard uncertainty of _exptl_crystal.density_meas.
Also known as: _exptl_crystal_density_meas_su, _exptl_crystal.density_meas_esd
_exptl_crystal.density_meas_gt
CIF
The value above which the density measured using standard
chemical and physical methods lies. This item is used only
when _exptl_crystal.density_meas cannot be employed. It is
intended for use in reporting information in databases and
archives which would be misleading if reported otherwise.
Also known as: _exptl_crystal_density_meas_gt
_exptl_crystal.density_meas_lt
CIF
The value below which the density measured using standard
chemical and physical methods lies. This item is used only
when _exptl_crystal.density_meas cannot be employed. It is
intended for use in reporting information in databases and
archives which would be misleading if reported otherwise.
Also known as: _exptl_crystal_density_meas_lt
_exptl_crystal.density_meas_temp
CIF
The temperature at which _exptl_crystal.density_meas was determined.
Also known as: _exptl_crystal_density_meas_temp
_exptl_crystal.density_meas_temp_su
CIF
Standard uncertainty of _exptl_crystal.density_meas_temp.
Also known as: _exptl_crystal_density_meas_temp_su, _exptl_crystal.density_meas_temp_esd
_exptl_crystal.density_meas_temp_gt
CIF
A temperature above which the measured density was determined.
This item is used only when _exptl_crystal.density_meas_temp
cannot be employed. It is intended for use in reporting values
from databases which would be misleading if reported otherwise.
Also known as: _exptl_crystal_density_meas_temp_gt
_exptl_crystal.density_meas_temp_lt
CIF
A temperature below which the measured density was determined.
This item is used only when _exptl_crystal.density_meas_temp
cannot be employed. It is intended for use in reporting values
from databases which would be misleading if reported otherwise.
Also known as: _exptl_crystal_density_meas_temp_lt
_exptl_crystal.density_method
CIF
A description of the method used to measure _exptl_crystal.density_meas.
Also known as: _exptl_crystal_density_method
Example:
flotation in aqueous KI
_exptl_crystal.description
CIF
A description of the quality and habit of the crystal. The crystal dimensions should be provided using the _exptl_crystal.size_* data items. Use data items in the category EXPTL_CRYSTAL_FACE to describe the relationship between individual faces.
Also known as: _exptl_crystal_description
_exptl_crystal.F_000
CIF
The effective number of electrons in the crystal unit cell contributing to F(000). This may contain dispersion contributions, and is calculated as
F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^
f~r~ = real part of the scattering factors at θ = 0° f~i~ = imaginary part of the scattering factors at θ = 0°
the sum is taken over each atom in the unit cell.
For X-rays, non-dispersive F(000) is a positive number and counts the effective number of electrons in the unit cell; for neutrons, non-dispersive F(000) (which may be negative) counts the total nuclear scattering power in the unit cell. See https://dictionary.iucr.org/F(000).
Also known as: _exptl_crystal_F_000
_exptl_crystal.mosaic_block_size
CIF
Isotropic and resolution-independent term representing the average size of mosaic domains in the crystal specified in angstroms. Larger size indicates better ordered crystals.
_exptl_crystal.mosaic_block_size_su
CIF
Standard uncertainty of _exptl_crystal.mosaic_block_size.
_exptl_crystal.mosaic_method
CIF
How parameters derived from the spot shape (such as mosaic block size and rotation, beam divergence and crossfire) and their errors were estimated.
This can be a written description or a citation to a specific software package that determined these parameters.
Example:
Determined from rocking curve.
_exptl_crystal.mosaicity
CIF
Isotropic approximation of the distribution of mis-orientation angles specified in degrees of all the mosaic domain blocks in the crystal, represented as a standard deviation. Here, a mosaic block is a set of contiguous unit cells assumed to be perfectly aligned. Lower mosaicity indicates better ordered crystals. See, for example, Nave (1998).
Note that many software packages estimate the mosaic rotation distribution differently and may combine several physical properties of the experiment into a single mosaic term. This term will help fit the modelled spots to the observed spots without necessarily being directly related to the physics of the crystal itself.
Reference: Nave, C. (1998). Acta Cryst. D54, 848-853.
_exptl_crystal.mosaicity_su
CIF
Standard uncertainty of _exptl_crystal.mosaicity.
_exptl_crystal.preparation
CIF
Details of crystal growth and preparation of the crystals (e.g. mounting) prior to the intensity measurements.
Also known as: _exptl_crystal_preparation
Example:
mounted in an argon-filled quartz capillary
_exptl_crystal.pressure_history
CIF
Relevant details concerning the pressure history of the crystals.
Also known as: _exptl_crystal_pressure_history
_exptl_crystal.recrystallization_method
CIF
Method used to recrystallize the sample. Sufficient details should be given for the procedure to be repeated. Temperatures, solvents, flux or carrier gases with concentrations or pressures and ambient atmosphere details should be given.
Also known as: _exptl_crystal_recrystallization_method
_exptl_crystal.size_length
CIF
The length of a needle or cylindrical crystal.
Also known as: _exptl_crystal_size_length
_exptl_crystal.size_length_su
CIF
Standard uncertainty of _exptl_crystal.size_length.
_exptl_crystal.size_max
CIF
The maximum dimension of a crystal.
Also known as: _exptl_crystal_size_max
_exptl_crystal.size_max_su
CIF
Standard uncertainty of _exptl_crystal.size_max.
_exptl_crystal.size_mid
CIF
The medial dimension of a crystal.
Also known as: _exptl_crystal_size_mid
_exptl_crystal.size_mid_su
CIF
Standard uncertainty of _exptl_crystal.size_mid.
_exptl_crystal.size_min
CIF
The minimum dimension of a crystal.
Also known as: _exptl_crystal_size_min
_exptl_crystal.size_min_su
CIF
Standard uncertainty of _exptl_crystal.size_min.
_exptl_crystal.size_rad
CIF
The radius of a spherical or cylindrical crystal.
Also known as: _exptl_crystal_size_rad
_exptl_crystal.size_rad_su
CIF
Standard uncertainty of _exptl_crystal.size_rad.
_exptl_crystal.thermal_history
CIF
Relevant details concerning the thermal history of the crystals.
Also known as: _exptl_crystal_thermal_history
EXPTL_CRYSTAL_APPEARANCE
CIF
Data items in the EXPTL_CRYSTAL_APPEARANCE category are used to specify information about the crystal colour and general appearance.
_exptl_crystal_appearance.general
CIF
Appearance of the crystal as prescribed state codes. Note that 'dull' and 'clear' should no longer be used.
Also known as: _exptl_crystal_colour_lustre, _exptl_crystal.colour_lustre
_exptl_crystal_appearance.hue
CIF
A standard name to describe the colour of a crystal or sample. The enumerated list matches each permitted name to an appropriate red, green, blue triplet of values.
Also known as: _exptl_crystal_colour_primary, _exptl_crystal.colour_primary
_exptl_crystal_appearance.intensity
CIF
Colour intensity of the crystal as prescribed state codes.
Also known as: _exptl_crystal_colour_modifier, _exptl_crystal.colour_modifier
EXPTL_CRYSTAL_FACE
CIF
Data items in the EXPTL_CRYSTAL_FACE category specify the detailed dimensions of the crystal used in the diffraction measurements as distances to each crystal face.
_exptl_crystal_face.diffr_chi
CIF
Diffractometer angle setting when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer.
Also known as: _exptl_crystal_face_diffr_chi
_exptl_crystal_face.diffr_chi_su
CIF
Standard uncertainty of _exptl_crystal_face.diffr_chi.
_exptl_crystal_face.diffr_kappa
CIF
Diffractometer angle setting when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer.
Also known as: _exptl_crystal_face_diffr_kappa
_exptl_crystal_face.diffr_kappa_su
CIF
Standard uncertainty of _exptl_crystal_face.diffr_kappa.
_exptl_crystal_face.diffr_phi
CIF
Diffractometer angle setting when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer.
Also known as: _exptl_crystal_face_diffr_phi
_exptl_crystal_face.diffr_phi_su
CIF
Standard uncertainty of _exptl_crystal_face.diffr_phi.
_exptl_crystal_face.diffr_psi
CIF
Diffractometer angle setting when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer.
Also known as: _exptl_crystal_face_diffr_psi
_exptl_crystal_face.diffr_psi_su
CIF
Standard uncertainty of _exptl_crystal_face.diffr_psi.
_exptl_crystal_face.hkl
CIF
Miller indices of the crystal face.
_exptl_crystal_face.index_h
CIF
The index of a reciprocal space vector.
Also known as: _exptl_crystal_face_index_h
_exptl_crystal_face.index_k
CIF
The index of a reciprocal space vector.
Also known as: _exptl_crystal_face_index_k
_exptl_crystal_face.index_l
CIF
The index of a reciprocal space vector.
Also known as: _exptl_crystal_face_index_l
_exptl_crystal_face.perp_dist
CIF
The perpendicular distance from the face to the centre of rotation of the crystal.
Also known as: _exptl_crystal_face_perp_dist
_exptl_crystal_face.perp_dist_su
CIF
Standard uncertainty of _exptl_crystal_face.perp_dist.
SPACE_GROUP
CIF
Data items in the SPACE_GROUP category are used to specify space-group information about the crystal used in the diffraction measurements.
Space-group types are identified by their number as listed in International Tables for Crystallography Volume A, or by their Schoenflies symbol. Specific settings of the space groups can be identified by their Hall symbol, by specifying their symmetry operations or generators, or by giving the transformation that relates the specific setting to the reference setting based on International Tables Volume A and stored in this dictionary.
The commonly used Hermann-Mauguin symbol determines the space-group type uniquely, but several different Hermann-Mauguin symbols may refer to the same space-group type. A Hermann-Mauguin symbol contains information on the choice of the basis, but not on the choice of origin.
Reference: International Tables for Crystallography (2016). Volume A,
Space-group symmetry, edited by M. I. Aroyo, 6th ed. Chichester: John Wiley & Sons.
_space_group.Bravais_type
CIF
The symbol denoting the lattice type (Bravais type) to which the translational subgroup (vector lattice) of the space group belongs. It consists of a lower-case letter indicating the crystal system followed by an upper-case letter indicating the lattice centring. The setting-independent symbol mS replaces the setting-dependent symbols mB and mC, and the setting-independent symbol oS replaces the setting-dependent symbols oA, oB and oC.
Reference: International Tables for Crystallography (2016). Volume A,
Space-group symmetry, edited by M. I. Aroyo, 6th ed., Tables 1.3.4.1 and 2.1.1.1. Chichester: John Wiley & Sons.
_space_group.centring_type
CIF
Symbol for the lattice centring. This symbol may be dependent on the coordinate system chosen.
_space_group.crystal_system
CIF
The name of the system of geometric crystal classes of space groups (crystal system) to which the space group belongs. Note that rhombohedral space groups belong to the trigonal system.
Also known as: _space_group_crystal_system
_space_group.IT_coordinate_system_code
CIF
A qualifier taken from the enumeration list identifying which setting in International Tables for Crystallography Volume A (2016) (IT) is used. See IT Table 1.5.4.4, Section 2.1.3.15, Table 2.1.3.11 and Fig. 2.1.3.4. This item is not computer-interpretable and cannot be used to define the coordinate system.
Reference: International Tables for Crystallography (2016). Volume A,
Space-group symmetry, edited by M. I. Aroyo, 6th ed. Chichester: John Wiley & Sons.
_space_group.IT_number
CIF
The number as assigned in International Tables for Crystallography Vol. A (2016), specifying the proper affine class (i.e. the orientation-preserving affine class) of space groups (crystallographic space-group type) to which the space group belongs. This number defines the space-group type but not the coordinate system in which it is expressed.
Reference: International Tables for Crystallography (2016). Volume A,
Space-group symmetry, edited by M. I. Aroyo, 6th ed. Chichester: John Wiley & Sons.
Also known as: _space_group_IT_number, _symmetry.Int_Tables_number, _symmetry_Int_Tables_number
_space_group.Laue_class
CIF
The Hermann-Mauguin symbol of the geometric crystal class of the point group of the space group where a centre of inversion is added if not already present.
_space_group.multiplicity
CIF
Number of unique symmetry operations in the space group.
_space_group.name_H-M_alt
CIF
_space_group.name_H-M_alt allows for any Hermann-Mauguin symbol
to be given. The way in which this item is used is determined
by the user and in general is not intended to be interpreted by
computer. It may, for example, be used to give one of the
extended Hermann-Mauguin symbols given in Table 1.5.4.4 of
International Tables for Crystallography Vol. A (2016) or
a Hermann-Mauguin symbol for a conventional or unconventional
setting.
Each component of the space-group name is separated by a space or an underscore. The use of a space is strongly recommended. The underscore is only retained because it was used in earlier archived files. It should not be used in new CIFs. Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply.
The commonly used Hermann-Mauguin symbol determines the space-group type uniquely, but a given space-group type may be described by more than one Hermann-Mauguin symbol. The space-group type is best described using _space_group.IT_number. The Hermann-Mauguin symbol may contain information on the choice of basis, but not on the choice of origin. To define the setting uniquely use _space_group.name_Hall or list the symmetry operations.
Reference: International Tables for Crystallography (2016). Volume A,
Space-group symmetry, edited by M. I. Aroyo, 6th ed. Chichester: John Wiley & Sons.
Also known as: _space_group_name_H-M_alt
Examples:
P 1 21/m 1
P 2/n 2/n 2/n (origin at -1)
R -3 2/m
_space_group.name_H-M_alt_description
CIF
A free-text description of the code appearing in
_space_group.name_H-M_alt.
_space_group.name_H-M_full
CIF
The full international Hermann-Mauguin space-group symbol as defined in Section 2.1.3.3 of International Tables for Crystallography Volume A (2016) and given as the second item of the second line of each of the space-group tables of Chapter 2.3 of that volume.
Each component of the space-group name is separated by a space or an underscore character. The use of a space is strongly recommended. The underscore is only retained because it was used in earlier archived files. It should not be used in new CIFs.
Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The commonly used Hermann-Mauguin symbol determines the space-group type uniquely, but a given space-group type may be described by more than one Hermann-Mauguin symbol. The space-group type is best described using _space_group.IT_number or _space_group.name_Schoenflies. The full international Hermann-Mauguin symbol contains information about the choice of basis for monoclinic and orthorhombic space groups, but does not give information about the choice of origin. To define the setting uniquely use _space_group.name_Hall, or list the symmetry operations or generators.
Reference: International Tables for Crystallography (2016). Volume A,
Space-group symmetry, edited by M. I. Aroyo, 6th ed. Chichester: John Wiley & Sons.
Also known as: _symmetry.space_group_name_H-M, _symmetry_space_group_name_H-M
Example:
P 21/n 21/m 21/a
_space_group.name_H-M_ref
CIF
The short international Hermann-Mauguin space-group symbol as defined in Section 2.1.3.3 and given as the first item of each space-group table in Chapter 2.3 of International Tables for Crystallography Volume A (2016).
Each component of the space-group name is separated by a space character. Subscripts appear without special symbols. Bars are given as negative signs before the numbers to which they apply.
The short international Hermann-Mauguin symbol determines the space-group type uniquely. However, the space-group type is better described using _space_group.IT_number or _space_group.name_Schoenflies. The short international Hermann-Mauguin symbol contains no information on the choice of basis or origin. To define the setting uniquely use _space_group.name_Hall, or list the symmetry operations or generators.
_space_group.name_H-M_alt may be used to give the
Hermann-Mauguin symbol corresponding to the setting used.
In the enumeration list, each possible value is identified by space-group number and Schoenflies symbol.
Reference: International Tables for Crystallography (2016). Volume A,
Space-group symmetry, edited by M. I. Aroyo, 6th ed. Chichester: John Wiley & Sons.
_space_group.name_Hall
CIF
Space-group symbol defined by Hall. Each component of the space-group name is separated by a space or an underscore. The use of a space is strongly recommended because it specifies the coordinate system. The underscore in the name is only retained because it was used in earlier archived files. It should not be used in new CIFs.
See Hall (1991) and International Tables for Crystallography Volume B (2008), Appendix A1.4.2.
References:
Hall, S. R. (1981). Acta Cryst. A37, 517-525; International Tables for Crystallography (2008). Volume B, Reciprocal space, edited by U. Shmueli, 3rd ed. Chichester: John Wiley & Sons.
Also known as: _space_group_name_Hall, _symmetry_space_group_name_Hall, _symmetry.space_group_name_Hall
Examples:
P 2ac 2n
-R 3 2"
P 61 2 2 (0 0 -1)
_space_group.name_Schoenflies
CIF
The Schoenflies symbol as listed in International Tables for Crystallography Volume A denoting the proper affine class (i.e. orientation-preserving affine class) of space groups (space-group type) to which the space group belongs. This symbol defines the space-group type independently of the coordinate system in which the space group is expressed.
The symbol is given with a period, '.', separating the Schoenflies point group and the superscript.
Reference: International Tables for Crystallography (2016). Volume A,
Space-group symmetry, edited by M. I. Aroyo, 6th ed. Chichester: John Wiley & Sons.
Example:
C2h.5
_space_group.Patterson_name_H-M
CIF
The Hermann-Mauguin symbol of the type of that centrosymmetric symmorphic space group to which the Patterson function belongs; see Table 2.1.3.3 in International Tables for Crystallography Volume A (2016).
A space separates each symbol referring to different axes. Underscores may replace the spaces, but this use is discouraged. Subscripts should appear without special symbols. Bars should be given as negative signs before the number to which they apply.
Reference: International Tables for Crystallography (2016). Volume A,
Space-group symmetry, edited by M. I. Aroyo, 6th ed., Table 2.1.3.3. Chichester: John Wiley & Sons.
Examples:
P -1
P 2/m
C 2/m
P m m m
C m m m
I m m m
F m m m
P 4/m
I 4/m
P 4/m m m
I 4/m m m
P -3
R -3
P -3 m 1
R -3 m
P -3 1 m
P 6/m
P 6/m m m
P m -3
I m -3
F m -3
P m -3 m
I m -3 m
F m -3 m
_space_group.point_group_H-M
CIF
The Hermann-Mauguin symbol denoting the geometric crystal class of space groups to which the space group belongs, and the geometric crystal class of point groups to which the point group of the space group belongs.
Examples:
-4
4/m
_space_group.reference_setting
CIF
The reference setting of a given space group is the setting chosen by the International Union of Crystallography as a unique setting to which other settings can be referred using the transformation matrix column pair given in _space_group.transform_Pp_abc and _space_group.transform_Qq_xyz.
The settings are given in the enumeration list in the form '_space_group.IT_number:_space_group.name_Hall'. The space-group number defines the space-group type and the Hall symbol specifies the symmetry generators referred to the reference coordinate system.
The 230 reference settings chosen are identical to the settings listed in International Tables for Crystallography Volume A (2016). For the space groups where more than one setting is given in International Tables, the following choices have been made.
For monoclinic space groups: unique axis b and cell choice 1.
For space groups with two origins: origin choice 2 (origin at inversion centre, indicated by adding :2 to the Hermann-Mauguin symbol in the enumeration list).
For rhombohedral space groups: hexagonal axes (indicated by adding :h to the Hermann-Mauguin symbol in the enumeration list).
Based on the symmetry table of R. W. Grosse-Kunstleve, ETH, Zurich.
In the enumeration list, each reference setting is identified by Schoenflies symbol and by the Hermann-Mauguin symbol, augmented by :2 or :h suffixes as described above.
References:
International Tables for Crystallography (2016). Volume A, Space-group symmetry, edited by M. I. Aroyo, 6th ed. Chichester: John Wiley & Sons; Grosse-Kunstleve, R. W. (2001). Xtal System of Crystallographic Programs, System Documentation, https://xtal.sourceforge.net/man/symmetry.html (or follow links to Documentation->Xtal Users Manual->Symmetry from https://xtal.sourceforge.net).
_space_group.transform_Pp_abc
CIF
This item specifies the transformation (P,p) of the basis
vectors from the setting used in the CIF (a,b,c) to the
reference setting given in _space_group.reference_setting
(a',b',c'). The value is given in Jones' faithful notation
corresponding to the rotational matrix P combined with the
origin shift vector p in the expression:
(a',b',c') = (a,b,c)P + p.
P is a post-multiplication matrix of a row (a,b,c) of column
vectors. It is related to the inverse transformation (Q,q) by:
P = Q^-1^ p = Pq = -(Q^-1^)q.
These transformations are applied as follows:
atomic coordinates (x',y',z') = Q(x,y,z) + q Miller indices (h',k',l') = (h,k,l)P symmetry operations W' = (Q,q)W(P,p) basis vectors (a',b',c') = (a,b,c)P + p
This item is given as a character string involving the characters a, b and c with commas separating the expressions for the a', b' and c' vectors. The numeric values may be given as integers, fractions or real numbers. Multiplication is implicit, division must be explicit. White space within the string is optional.
Examples:
-b+c, a+c, -a+b+c
a-1/4, b-1/4, c-1/4
b-1/2, c-1/2, a-1/2
_space_group.transform_Qq_xyz
CIF
This item specifies the transformation (Q,q) of the atomic
coordinates from the setting used in the CIF [(x,y,z) referred
to the basis vectors (a,b,c)] to the reference setting given in
_space_group.reference_setting [(x',y',z') referred to the
basis vectors (a',b',c')].
The value given in Jones' faithful notation corresponds to the rotational matrix Q combined with the origin shift vector q in the expression:
(x',y',z') = Q(x,y,z) + q.
Q is a pre-multiplication matrix of the column vector (x,y,z).
It is related to the inverse transformation (P,p) by:
P = Q^-1^ p = Pq = -(Q^-1^)q,
where the P and Q transformations are applied as follows:
atomic coordinates (x',y',z') = Q(x,y,z) + q Miller indices (h',k',l') = (h,k,l)P symmetry operations W' = (Q,q)W(P,p) basis vectors (a',b',c') = (a,b,c)P + p
This item is given as a character string involving the characters x, y and z with commas separating the expressions for the x', y' and z' components. The numeric values may be given as integers, fractions or real numbers. Multiplication is implicit, division must be explicit. White space within the string is optional.
Examples:
-x/3+2y/3-z/3, -2x/3+y/3+z/3, x/3+y/3+z/3
x+1/4, y+1/4, z+1/4
z+1/2, x+1/2, y+1/2
_symmetry.cell_setting
CIF
**DEPRECATED**
This data item should not be used and is deprecated as it is
ambiguous. Use _space_group.crystal_system instead.
The original definition is as follows:
The cell settings for this space-group symmetry.
Also known as: _symmetry_cell_setting
SPACE_GROUP_GENERATOR
CIF
Data items in the SPACE_GROUP_GENERATOR category list generators for a space group.
_space_group_generator.id
CIF
Arbitrary identifier for each entry in the _space_group_generator.xyz list.
_space_group_generator.xyz
CIF
A parsable string giving one of the symmetry generators of the space group in algebraic form. If W is a matrix representation of the rotational part of the generator defined by the positions and signs of x, y and z, and w is a column of translations defined by the fractions, an equivalent position X' is generated from a given position X by
X' = WX + w.
(Note: X is used to represent the bold italic x in International
Tables for Crystallography Volume A, Chapter 1.5.)
When a list of symmetry generators is given, it is assumed
that the complete list of symmetry operations of the space
group (including the identity operation) can be generated
through repeated multiplication of the generators, that is,
(W3, w3) is an operation of the space group if (W2,w2) and
(W1,w1) [where (W1,w1) is applied first] are either operations
or generators and:
W3 = W2 x W1 w3 = W2 x w1 + w2.
Reference: International Tables for Crystallography (2016). Volume A, Space-group symmetry, edited by M. I. Aroyo, 6th ed. Chichester: John Wiley & Sons.
Example:
x,1/2-y,1/2+z
SPACE_GROUP_SYMOP
CIF
Data items in the SPACE_GROUP_SYMOP category are used to describe symmetry-equivalent sites in the crystal unit cell.
_space_group_symop.id
CIF
Index identifying each entry in the _space_group_symop.operation_xyz list. It is normally the sequence number of the entry in that list, and should be identified with the code 'n' in the geometry symmetry codes of the form 'n_pqr'. The identity operation (i.e. _space_group_symop.operation_xyz set to 'x,y,z') should be set to 1.
Also known as: _space_group_symop_id, _symmetry_equiv.pos_site_id, _symmetry_equiv_pos_site_id
_space_group_symop.operation_description
CIF
An optional text description of a particular symmetry operation of the space group.
_space_group_symop.operation_xyz
CIF
A parsable string giving one of the symmetry operations of the space group in algebraic form. If W is a matrix representation of the rotational part of the symmetry operation defined by the positions and signs of x, y and z, and w is a column of translations defined by fractions, an equivalent position X' is generated from a given position X by the equation
X' = WX + w.
(Note: X is used to represent the bold italic x in International
Tables for Crystallography Volume A, Chapter 1.5.)
When a list of symmetry operations is given, it must contain
a complete set of coordinate representatives which generates
all the operations of the space group by the addition of
all primitive translations of the space group. Such
representatives are to be found as the coordinates of
the general-equivalent position in International Tables for
Crystallography Volume A (2016), to which it is necessary to
add any centring translations shown above the
general-equivalent position.
That is to say, it is necessary to list explicitly all the
symmetry operations required to generate all the atoms in
the unit cell defined by the setting used.
Reference: International Tables for Crystallography (2016). Volume A, Space-group symmetry, edited by M. I. Aroyo, 6th ed. Chichester: John Wiley & Sons.
Also known as: _space_group_symop_operation_xyz, _symmetry_equiv.pos_as_xyz, _symmetry_equiv_pos_as_xyz
Example:
x,1/2-y,1/2+z
_space_group_symop.R
CIF
A matrix containing the symmetry rotation operations of a space group.
| r11 r12 r13 |
R = | r21 r22 r23 |
| r31 r32 r33 |
_space_group_symop.RT
CIF
The transpose of the symmetry rotation matrix representing the point group operations of the space group.
| r11 r21 r31 |
RT = | r12 r22 r32 |
| r13 r23 r33 |
_space_group_symop.Seitz_matrix
CIF
A matrix containing the symmetry operations of a space group in 4x4 Seitz format.
| r11 r12 r13 t1 |
| R T | | r21 r22 r23 t2 |
| 0 1 | | r31 r32 r33 t3 |
| 0 0 0 1 |
_space_group_symop.T
CIF
A vector containing the symmetry translation operations of a space group.
SPACE_GROUP_WYCKOFF
CIF
Data items in the SPACE_GROUP_WYCKOFF category contain information
about Wyckoff positions of a space group.
Only one site can be given for each special position, but the
remainder can be generated by applying the symmetry operations
stored in _space_group_symop.operation_xyz.
_space_group_Wyckoff.coords_xyz
CIF
Coordinates of one site of a Wyckoff position expressed in
terms of its fractional coordinates (x,y,z) in the unit cell.
To generate the coordinates of all sites of this Wyckoff
position, it is necessary to multiply these coordinates by the
symmetry operations stored in _space_group_symop.operation_xyz.
Example:
x,1/2,0
_space_group_Wyckoff.id
CIF
An arbitrary code that is unique to a particular Wyckoff position.
_space_group_Wyckoff.letter
CIF
The Wyckoff letter associated with this position, as given in International Tables for Crystallography Volume A. The enumeration values 'α' and α are equivalent, and correspond to the Greek letter 'alpha' used in International Tables.
Reference: International Tables for Crystallography (2016). Volume A,
Space-group symmetry, edited by M. I. Aroyo, 6th ed. Chichester: John Wiley & Sons.
_space_group_Wyckoff.multiplicity
CIF
The multiplicity of this Wyckoff position as given in International Tables for Crystallography Volume A. It is the number of equivalent sites per conventional unit cell.
Reference: International Tables for Crystallography (2016). Volume A,
Space-group symmetry, edited by M. I. Aroyo, 6th ed. Chichester: John Wiley & Sons.
_space_group_Wyckoff.site_symmetry
CIF
The subgroup of the space group that leaves the point fixed. It is isomorphic to a subgroup of the point group of the space group. The site-symmetry symbol indicates the symmetry in the symmetry direction determined by the Hermann-Mauguin symbol of the space group (see International Tables for Crystallography Volume A, Section 2.1.3.12).
Reference: International Tables for Crystallography (2016). Volume A,
Space-group symmetry, edited by M. I. Aroyo, 6th ed. Chichester: John Wiley & Sons.
Examples:
2.22
42.2
2..
FUNCTION
CIF
The crystallographic functions invoked in the definition methods of core structure data items defined and used within the Crystallographic Information Framework (CIF).
Unlike other categories, entries in this category do not define data names.
_function.AtomType
CIF
The function
r = AtomType( s )
returns an atom type symbol (element name) from the atom site label.
_function.Closest
CIF
The function
d = Closest( v, w )
returns the cell translation vector required to obtain the
closest cell-translated occurrence of the vector V to the vector
W.
_function.SeitzFromJones
CIF
The function
s = SeitzFromJones( j )
returns a 4x4 Seitz matrix from the Jones' faithful representation of
the equivalent position which is a character string e.g. 1/2+x,-x,z.
_function.SymEquiv
CIF
The function
xyz' = SymEquiv( symop, xyz )
returns a fractional coordinate vector xyz' which is input vector
xyz transformed by the input symop 'n_pqr' applied to the
symmetry-equivalent matrix extracted from the category SPACE_GROUP_SYMOP.
_function.SymKey
CIF
The function
m = SymKey( s )
returns an integer index to the Seitz matrices from the character
string of the form 'n_pqr'.
_function.SymLat
CIF
The function
v = SymLat( s )
returns a vector of the cell translations applied to the coordinates
from the character string of the form 'n_pqr'. i.e. p-5, q-5, r-5.
_function.Symop
CIF
The function
s = Symop( n, t )
returns a character string of the form 'n_pqr' where n is the
symmetry equivalent site number and [p,q,r] is the cell translation
vector plus [5,5,5].
MODEL
CIF
Data items in the MODEL family of categories specify data for the crystal structure postulated and modelled from the atomic coordinates derived and refined from the diffraction information. The structural model is described principally in terms of the geometry of 'connected' atom sites and the crystal symmetry in which they reside.
GEOM
CIF
Data items in the GEOM category describe aspects of the overall geometry of the structural model as derived from the atomic sites. The detailed geometry is expressed in terms of the interatomic angles (GEOM_ANGLE data), covalent bond distances (GEOM_BOND data), contact distances (GEOM_CONTACT data), hydrogen bonds (GEOM_HBOND data) and torsion geometry (GEOM_TORSION data). Geometry data are usually redundant, in that they can be calculated from other more fundamental quantities in the data block. However, they serve the dual purposes of providing a check on the correctness of both sets of data and of enabling the most important geometric data to be identified for publication by setting the appropriate publication flag.
_geom.bond_distance_incr
CIF
Increment added to the bond radii for the atomic species to specify the maximum permitted "bonded" distance between two atom sites.
_geom.contact_distance_incr
CIF
Increment added to the bond radii for the atomic species to specify the maximum permitted "contact" distance between two "non-bonded" atom sites.
_geom.min_bond_distance_cutoff
CIF
Minimum permitted "bonded" distance between two atom sites.
_geom.min_contact_distance_cutoff
CIF
Minimum permitted "contact" distance between two "non-bonded" atom sites.
_geom.special_details
CIF
Description of geometry information not covered by the existing data names in the geometry categories, such as least-squares planes.
Also known as: _geom_special_details, _geom.details
GEOM_ANGLE
CIF
Data items in the GEOM_ANGLE category specify the geometry angles in the structural model as derived from the atomic sites.
_geom_angle.atom_site_label_1
CIF
This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
Also known as: _geom_angle_atom_site_label_1, _geom_angle.atom_site_id_1
_geom_angle.atom_site_label_2
CIF
This label is the unique identifier for the vertex atom of the angle.
Also known as: _geom_angle_atom_site_label_2, _geom_angle.atom_site_id_2
_geom_angle.atom_site_label_3
CIF
This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
Also known as: _geom_angle_atom_site_label_3, _geom_angle.atom_site_id_3
_geom_angle.distances
CIF
The pair of distances between sites 1 - 2 and 2 - 3.
_geom_angle.distances_su
CIF
Standard uncertainty of _geom_angle.distances.
_geom_angle.id
CIF
An arbitrary, unique identifier for the angle formed by the three atoms.
_geom_angle.publ_flag
CIF
This code signals if the angle is referred to in a publication or should be placed in a table of significant angles.
Also known as: _geom_angle_publ_flag
_geom_angle.site_symmetry_1
CIF
Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration.
The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr.
The character string n_pqr is composed as follows:
n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id).
p, q and r refer to the translations that are subsequently
applied to the symmetry transformed coordinates to generate
the atom used in calculating the angle. These translations
(x,y,z) are related to (p,q,r) by the relations
p = 5 + x
q = 5 + y
r = 5 + z
Also known as: _geom_angle_site_symmetry_1
_geom_angle.site_symmetry_2
CIF
Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration.
The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr.
The character string n_pqr is composed as follows:
n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id).
p, q and r refer to the translations that are subsequently
applied to the symmetry transformed coordinates to generate
the atom used in calculating the angle. These translations
(x,y,z) are related to (p,q,r) by the relations
p = 5 + x
q = 5 + y
r = 5 + z
Also known as: _geom_angle_site_symmetry_2
_geom_angle.site_symmetry_3
CIF
Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration.
The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr.
The character string n_pqr is composed as follows:
n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id).
p, q and r refer to the translations that are subsequently
applied to the symmetry transformed coordinates to generate
the atom used in calculating the angle. These translations
(x,y,z) are related to (p,q,r) by the relations
p = 5 + x
q = 5 + y
r = 5 + z
Also known as: _geom_angle_site_symmetry_3
_geom_angle.value
CIF
The value of the angle defined by the listed sites.
The vertex atom is identified by _geom_angle.atom_site_label_2
and accompanying symmetry operation code.
Also known as: _geom_angle
_geom_angle.value_su
CIF
Standard uncertainty of _geom_angle.value.
Also known as: _geom_angle_su, _geom_angle.value_esd
GEOM_BOND
CIF
Data items in the GEOM_BOND category specify the geometry bonds in the structural model as derived from the atomic sites.
_geom_bond.atom_site_label_1
CIF
This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
Also known as: _geom_bond_atom_site_label_1, _geom_bond.atom_site_id_1
_geom_bond.atom_site_label_2
CIF
This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
Also known as: _geom_bond_atom_site_label_2, _geom_bond.atom_site_id_2
_geom_bond.distance
CIF
The intramolecular bond distance defined by the listed sites.
Also known as: _geom_bond_distance, _geom_bond.dist
_geom_bond.distance_su
CIF
Standard uncertainty of _geom_bond.distance.
Also known as: _geom_bond_distance_su, _geom_bond.dist_esd
_geom_bond.id
CIF
Unique identifier for the bond.
_geom_bond.multiplicity
CIF
The number of times the given bond appears in the environment
of the atoms labelled _geom_bond.atom_site_label_1. In cases
where the full list of bonds is given, one of the series of
equivalent bonds may be assigned the appropriate multiplicity
while the others are assigned a value of 0.
Also known as: _geom_bond_multiplicity
_geom_bond.publ_flag
CIF
This code signals whether the bond is referred to in a publication or should be placed in a table of significant bonds.
Also known as: _geom_bond_publ_flag
_geom_bond.site_symmetry_1
CIF
Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration.
The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr.
The character string n_pqr is composed as follows:
n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id).
p, q and r refer to the translations that are subsequently
applied to the symmetry transformed coordinates to generate
the atom used in calculating the angle. These translations
(x,y,z) are related to (p,q,r) by the relations
p = 5 + x
q = 5 + y
r = 5 + z
Also known as: _geom_bond_site_symmetry_1
_geom_bond.site_symmetry_2
CIF
Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration.
The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr.
The character string n_pqr is composed as follows:
n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id).
p, q and r refer to the translations that are subsequently
applied to the symmetry transformed coordinates to generate
the atom used in calculating the angle. These translations
(x,y,z) are related to (p,q,r) by the relations
p = 5 + x
q = 5 + y
r = 5 + z
Also known as: _geom_bond_site_symmetry_2
_geom_bond.valence
CIF
Valence assigned to the bond between the listed sites calculated according to the bond-valence model (Brown, 2002) from the bond distance.
Reference: Brown, I. D. (2002). The Chemical Bond in Inorganic Chemistry:
the Bond-Valence Model, eq. (3.1). Oxford: Oxford University Press.
Also known as: _geom_bond_valence
_geom_bond.valence_su
CIF
Standard uncertainty of _geom_bond.valence.
GEOM_CONTACT
CIF
Data items in the GEOM_CONTACT category specify the interatomic contact distances in the structural model.
_geom_contact.atom_site_label_1
CIF
This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
Also known as: _geom_contact_atom_site_label_1, _geom_contact.atom_site_id_1
_geom_contact.atom_site_label_2
CIF
This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
Also known as: _geom_contact_atom_site_label_2, _geom_contact.atom_site_id_2
_geom_contact.distance
CIF
The intermolecular distance between the listed sites.
Also known as: _geom_contact_distance, _geom_contact.dist
_geom_contact.distance_su
CIF
Standard uncertainty of _geom_contact.distance.
Also known as: _geom_contact_distance_su, _geom_contact.dist_esd
_geom_contact.id
CIF
An identifier for the contact that is unique within the loop.
_geom_contact.publ_flag
CIF
This code signals whether the contact distance is referred to in a publication or should be placed in a list of significant contact distances.
Also known as: _geom_contact_publ_flag
_geom_contact.site_symmetry_1
CIF
Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration.
The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr.
The character string n_pqr is composed as follows:
n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id).
p, q and r refer to the translations that are subsequently
applied to the symmetry transformed coordinates to generate
the atom used in calculating the angle. These translations
(x,y,z) are related to (p,q,r) by the relations
p = 5 + x
q = 5 + y
r = 5 + z
Also known as: _geom_contact_site_symmetry_1
_geom_contact.site_symmetry_2
CIF
Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration.
The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr.
The character string n_pqr is composed as follows:
n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id).
p, q and r refer to the translations that are subsequently
applied to the symmetry transformed coordinates to generate
the atom used in calculating the angle. These translations
(x,y,z) are related to (p,q,r) by the relations
p = 5 + x
q = 5 + y
r = 5 + z
Also known as: _geom_contact_site_symmetry_2
GEOM_HBOND
CIF
Data items in the GEOM_HBOND category specify the hydrogen bond distances and angles in the structural model as derived from atomic sites.
_geom_hbond.angle_DHA
CIF
Angle subtended by the listed sites. The hydrogen site identified
by _geom_hbond.atom_site_label_H and accompanying symmetry operation
code is at the apex of the angle.
Also known as: _geom_hbond_angle_DHA
_geom_hbond.angle_DHA_su
CIF
Standard uncertainty of _geom_hbond.angle_DHA.
Also known as: _geom_hbond_angle_DHA_su, _geom_hbond.angle_DHA_esd
_geom_hbond.atom_site_label_A
CIF
This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
Also known as: _geom_hbond_atom_site_label_A, _geom_hbond.atom_site_id_A
_geom_hbond.atom_site_label_D
CIF
This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
Also known as: _geom_hbond_atom_site_label_D, _geom_hbond.atom_site_id_D
_geom_hbond.atom_site_label_H
CIF
This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
Also known as: _geom_hbond_atom_site_label_H, _geom_hbond.atom_site_id_H
_geom_hbond.distance_DA
CIF
The distance between the donor and acceptor atoms at the listed sites and accompanying symmetry operation codes.
Also known as: _geom_hbond_distance_DA, _geom_hbond.dist_DA
_geom_hbond.distance_DA_su
CIF
Standard uncertainty of _geom_hbond.distance_DA.
Also known as: _geom_hbond_distance_DA_su, _geom_hbond.dist_DA_esd
_geom_hbond.distance_DH
CIF
The distance between the donor and hydrogen atoms at the listed sites and accompanying symmetry operation codes.
Also known as: _geom_hbond_distance_DH, _geom_hbond.dist_DH
_geom_hbond.distance_DH_su
CIF
Standard uncertainty of _geom_hbond.distance_DH.
Also known as: _geom_hbond_distance_DH_su, _geom_hbond.dist_DH_esd
_geom_hbond.distance_HA
CIF
The distance between the hydrogen and acceptor atoms at the listed sites and accompanying symmetry operation codes.
Also known as: _geom_hbond_distance_HA, _geom_hbond.dist_HA
_geom_hbond.distance_HA_su
CIF
Standard uncertainty of _geom_hbond.distance_HA.
Also known as: _geom_hbond_distance_HA_su, _geom_hbond.dist_HA_esd
_geom_hbond.id
CIF
An identifier for the hydrogen bond that is unique within the loop.
_geom_hbond.publ_flag
CIF
This code signals whether the hydrogen-bond information is referred to in a publication or should be placed in a table of significant hydrogen-bond geometry.
Also known as: _geom_hbond_publ_flag
_geom_hbond.site_symmetry_A
CIF
Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration.
The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr.
The character string n_pqr is composed as follows:
n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id).
p, q and r refer to the translations that are subsequently
applied to the symmetry transformed coordinates to generate
the atom used in calculating the angle. These translations
(x,y,z) are related to (p,q,r) by the relations
p = 5 + x
q = 5 + y
r = 5 + z
Also known as: _geom_hbond_site_symmetry_A
_geom_hbond.site_symmetry_D
CIF
Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration.
The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr.
The character string n_pqr is composed as follows:
n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id).
p, q and r refer to the translations that are subsequently
applied to the symmetry transformed coordinates to generate
the atom used in calculating the angle. These translations
(x,y,z) are related to (p,q,r) by the relations
p = 5 + x
q = 5 + y
r = 5 + z
Also known as: _geom_hbond_site_symmetry_D
_geom_hbond.site_symmetry_H
CIF
Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration.
The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr.
The character string n_pqr is composed as follows:
n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id).
p, q and r refer to the translations that are subsequently
applied to the symmetry transformed coordinates to generate
the atom used in calculating the angle. These translations
(x,y,z) are related to (p,q,r) by the relations
p = 5 + x
q = 5 + y
r = 5 + z
Also known as: _geom_hbond_site_symmetry_H
GEOM_TORSION
CIF
Data items in the GEOM_TORSION category specify the torsion angles in the structural model as derived from the atomic sites.
_geom_torsion.angle
CIF
Angle defined by the listed sites and accompanying symmetry operation codes. The torsion-angle definition should be that of Klyne and Prelog. The vector direction _geom_torsion.atom_site_label_2 to _geom_torsion.atom_site_label_3 is the viewing direction, and the torsion angle is the angle of twist required to superimpose the projection of the vector between site 2 and site 1 onto the projection of the vector between site 3 and site 4. Clockwise torsions are positive, anticlockwise torsions are negative.
Reference: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523.
Also known as: _geom_torsion, _geom_torsion.value
_geom_torsion.angle_su
CIF
Standard uncertainty of _geom_torsion.angle.
Also known as: _geom_torsion_su, _geom_torsion.value_esd
_geom_torsion.atom_site_label_1
CIF
This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
Also known as: _geom_torsion_atom_site_label_1, _geom_torsion.atom_site_id_1
_geom_torsion.atom_site_label_2
CIF
This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
Also known as: _geom_torsion_atom_site_label_2, _geom_torsion.atom_site_id_2
_geom_torsion.atom_site_label_3
CIF
This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
Also known as: _geom_torsion_atom_site_label_3, _geom_torsion.atom_site_id_3
_geom_torsion.atom_site_label_4
CIF
This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
Also known as: _geom_torsion_atom_site_label_4, _geom_torsion.atom_site_id_4
_geom_torsion.distances
CIF
Distances between sites 1 - 2, 2 - 3 and 3 - 4.
_geom_torsion.distances_su
CIF
Standard uncertainty of _geom_torsion.distances.
_geom_torsion.id
CIF
An identifier for the torsion angle that is unique within its loop.
_geom_torsion.publ_flag
CIF
This code signals whether the torsion angle is listed in a publication.
Also known as: _geom_torsion_publ_flag
_geom_torsion.site_symmetry_1
CIF
Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration.
The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr.
The character string n_pqr is composed as follows:
n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id).
p, q and r refer to the translations that are subsequently
applied to the symmetry transformed coordinates to generate
the atom used in calculating the angle. These translations
(x,y,z) are related to (p,q,r) by the relations
p = 5 + x
q = 5 + y
r = 5 + z
Also known as: _geom_torsion_site_symmetry_1
_geom_torsion.site_symmetry_2
CIF
Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration.
The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr.
The character string n_pqr is composed as follows:
n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id).
p, q and r refer to the translations that are subsequently
applied to the symmetry transformed coordinates to generate
the atom used in calculating the angle. These translations
(x,y,z) are related to (p,q,r) by the relations
p = 5 + x
q = 5 + y
r = 5 + z
Also known as: _geom_torsion_site_symmetry_2
_geom_torsion.site_symmetry_3
CIF
Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration.
The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr.
The character string n_pqr is composed as follows:
n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id).
p, q and r refer to the translations that are subsequently
applied to the symmetry transformed coordinates to generate
the atom used in calculating the angle. These translations
(x,y,z) are related to (p,q,r) by the relations
p = 5 + x
q = 5 + y
r = 5 + z
Also known as: _geom_torsion_site_symmetry_3
_geom_torsion.site_symmetry_4
CIF
Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration.
The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr.
The character string n_pqr is composed as follows:
n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id).
p, q and r refer to the translations that are subsequently
applied to the symmetry transformed coordinates to generate
the atom used in calculating the angle. These translations
(x,y,z) are related to (p,q,r) by the relations
p = 5 + x
q = 5 + y
r = 5 + z
Also known as: _geom_torsion_site_symmetry_4
MODEL_SITE
CIF
Data items in the MODEL_SITE category are used to describe atomic sites and connections in the proposed atomic model.
_model_site.ADP_eigenvalues
CIF
The set of three ADP eigenvalues for the associated eigenvectors
given by _model_site.ADP_eigenvectors. The eigenvalues are
sorted in order of magnitude with the largest first.
_model_site.ADP_eigenvalues_su
CIF
Standard uncertainty of _model_site.ADP_eigenvalues.
_model_site.ADP_eigenvectors
CIF
The set of three ADP eigenvectors corresponding to the values
given in _model_site.ADP_eigenvalues. The eigenvectors are
contained in the rows of a matrix ordered from top to bottom
in order largest to smallest corresponding eigenvalue. The
eigenvector elements are direction cosines to the orthogonal
axes X,Y,Z.
_model_site.ADP_eigenvectors_su
CIF
Standard uncertainty of _model_site.ADP_eigenvectors.
_model_site.ADP_matrix_beta
CIF
Matrix of dimensionless anisotropic atomic displacement parameters.
_model_site.ADP_matrix_beta_su
CIF
Standard uncertainty of _model_site.ADP_matrix_beta.
_model_site.Cartn_xyz
CIF
Vector of Cartesian (orthogonal angstrom) atom site coordinates.
_model_site.Cartn_xyz_su
CIF
Standard uncertainty of _model_site.Cartn_xyz.
_model_site.display_colour
CIF
Display colour code assigned to this atom site. Note that the possible colours are enumerated in the colour_RGB list, and the default code is enumerated in the colour_hue list.
_model_site.fract_xyz
CIF
Vector of fractional atom site coordinates.
_model_site.fract_xyz_su
CIF
Standard uncertainty of _model_site.fract_xyz.
_model_site.id
CIF
An identifier for the model site that is unique within its loop.
_model_site.index
CIF
Index number of an atom site in the connected molecule.
_model_site.label
CIF
Code identifies a site in the ATOM_SITE category of data.
_model_site.mole_index
CIF
Index number of distinct molecules in the cell, not related by symmetry.
_model_site.radius_bond
CIF
Atomic radius of atom located at this site.
_model_site.radius_contact
CIF
Atomic contact radius of atom species located at this site.
_model_site.symop
CIF
Data item specifying the symmetry operation codes applied to the atom sites involved in a specific geometric configuration.
The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'pqr'. These numbers are combined to form the code 'n pqr' or n_pqr.
The character string n_pqr is composed as follows:
n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _space_group_symop.id (or one of its aliases, such as _symmetry_equiv_pos_site_id).
p, q and r refer to the translations that are subsequently
applied to the symmetry transformed coordinates to generate
the atom used in calculating the angle. These translations
(x,y,z) are related to (p,q,r) by the relations
p = 5 + x
q = 5 + y
r = 5 + z
_model_site.type_symbol
CIF
Code to identify the atom species occupying this site.
VALENCE
CIF
Data items in the VALENCE category are used to characterize localized inorganic bond valences.
VALENCE_PARAM
CIF
Data items in the VALENCE_PARAM category specify bond-valence parameters used to calculate bond valences from bond lengths using the model of Brown (2002).
Reference: Brown, I. D. (2002). The Chemical Bond in Inorganic Chemistry:
the Bond-Valence Model, eq. (3.1). Oxford: Oxford University Press.
_valence_param.atom_1
CIF
The atom type symbol for atom 1 forming a bond whose bond-valence parameters are given in this category.
Also known as: _valence_param_atom_1
_valence_param.atom_1_valence
CIF
The formal charge of the atom 1 whose bond-valence parameters are given in this category.
Also known as: _valence_param_atom_1_valence
_valence_param.atom_2
CIF
Atom type symbol for atom 2 forming a bond whose bond-valence parameters are given in this category.
Also known as: _valence_param_atom_2
_valence_param.atom_2_valence
CIF
The formal charge of the atom 2 whose bond-valence parameters are given in this category.
Also known as: _valence_param_atom_2_valence
_valence_param.B
CIF
The bond-valence parameter B used in the expression s = exp[(Ro - R)/B], where s is the valence of a bond of length R.
Also known as: _valence_param_B
_valence_param.citation_id
CIF
Code linking parameters to the key _citation.id in the reference list in category CITATION. This may be used when the source of the bond valence parameters is included in an article reference list, instead of in a separate VALENCE_REF list. Use of this item does not preclude the use also of _valence_param.ref_id.
_valence_param.details
CIF
Details of or comments on the bond-valence parameters of the stated bond.
Also known as: _valence_param_details
_valence_param.id
CIF
Unique index loop number of the valence parameter loop.
Also known as: _valence_param_id
_valence_param.ref_id
CIF
Code linking parameters to the key _valence_ref.id in the list of standard literature references for bond-valence parameters tabulated in category VALENCE_REF. Use of this item does not preclude links to references in the article citation list using _valence_param.citation_id.
Also known as: _valence_param_ref_id
_valence_param.Ro
CIF
The bond-valence parameter Ro used in the expression s = exp[(Ro - R)/B], where s is the valence of a bond of length R.
Also known as: _valence_param_Ro
VALENCE_REF
CIF
Data items in the VALENCE_REF category list standard literature references from which the bond-valence parameters have been taken.
_valence_ref.id
CIF
Unique loop code of the bond-valence references.
Also known as: _valence_ref_id
_valence_ref.reference
CIF
Literature reference from which the bond-valence parameters
identified by _valence_param.id were taken.
Also known as: _valence_ref_reference
PUBLICATION
CIF
This is the parent category of a dictionary group encompassing the core publication data items defined and used within the Crystallographic Information Framework (CIF). Its child categories have a wider application than conventional literature publication, and include: the AUDIT categories that carry general metadata about the project under which the data set has been generated; JOURNAL and PUBL categories, which contain publication material; CITATION and COMPUTING categories, which carry subsets of reference material used in a publication, and the DATABASE categories that facilitate linking between publications and curated databases.
AUDIT
CIF
Data items in the AUDIT category record details about the creation and subsequent updating of the data block.
_audit.block_code
CIF
A code intended to identify uniquely the current data block.
Also known as: _audit_block_code, _audit.revision_id
Example:
TOZ_1991-03-20
_audit.block_DOI
CIF
The digital object identifier (DOI) registered to identify the data set publication represented by the current data block. This can be used as a unique identifier for the data block so long as the code used is a valid DOI (i.e. begins with a valid publisher prefix assigned by a Registration Agency and a suffix guaranteed to be unique by the publisher) and has had its metadata deposited with a DOI Registration Agency.
A DOI is a unique character string identifying any object of intellectual property. It provides a persistent identifier for an object on a digital network and permits the association of related current data in a structured extensible way. A DOI is an implementation of the Internet concepts of Uniform Resource Name and Uniform Resource Locator managed according to the specifications of the International DOI Foundation (see https://www.doi.org/).
Also known as: _audit_block_DOI
Example:
10.5517/CC6V9DQ
_audit.creation_date
CIF
The date on which the data block was created. If necessary, a creation time may also be specified to an appropriate precision.
Also known as: _audit_creation_date
Examples:
1991-03-20
2019-03-26T10:33:06Z
2019-03-26T18:33:06.42-08:00
_audit.creation_method
CIF
A description of how data were entered into the data block.
Also known as: _audit_creation_method
Example:
spawned by the program QBEE
_audit.schema
CIF
This data item identifies the type of information contained in the data block. Software written for one schema will not, in general, correctly interpret datafiles written against a different schema.
Specifically, each value of _audit.schema corresponds to a list
of categories that were (potentially implicitly) restricted to a
single packet in the default Base schema, but which can contain
multiple packets in the specified schema. All categories
containing child keys of the listed categories may also contain
multiple packets and do not need to be listed.
The category list for each schema may instead be determined from
examination of the dictionaries that this data block conforms to
(see _audit_conform.dict_name).
_audit.update_record
CIF
A record of any changes to the data block. The preferred update format is a date (yyyy-mm-dd) followed by a description of the changes. The latest update entry is added to the bottom of this record.
Also known as: _audit_update_record
Example:
1991-04-15 Updated by Co-editor
AUDIT_AUTHOR
CIF
Data items in the AUDIT_AUTHOR category record details about the author(s) of the data block.
_audit_author.address
CIF
The address of an author of this data block. If there are multiple authors, _audit_author.address is looped with _audit_author.name.
Also known as: _audit_author_address
Example:
Department
Institute
Street
City and postcode
COUNTRY
_audit_author.email
CIF
The electronic mail address of an author of the data block, in a form recognizable to international networks. The format of e-mail addresses is given in RFC 2822.
Reference: Resnick, P. (2001). Internet Message Format. RFC 2822.
Section 3.4, Address Specification. https://www.rfc-editor.org/rfc/rfc2822
Examples:
_audit_author.fax
CIF
Facsimile telephone number of an author of the data block. The recommended style starts with the international dialling prefix, followed, where appropriate, by the area code in parentheses, followed by the local number with no spaces.
Example:
44(20)79461243
_audit_author.id
CIF
Arbitrary identifier for this author.
_audit_author.id_ORCID
CIF
Identifier in the ORCID Registry of a publication author. ORCID is an open, non-profit, community-driven service to provide a registry of unique researcher identifiers (https://orcid.org/).
Example:
0000-0003-0391-0002
_audit_author.name
CIF
The name of an author of this data block. If there are multiple authors, _audit_author.name is looped with _audit_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). For authors with only one name, provide the full name without abbreviation.
Also known as: _audit_author_name
Examples:
Bleary, Percival R.
O'Neil, F.K.
Van den Bossche, G.
Yang, D.-L.
Simonov, Yu.A.
Müller, H.A.
Ross II, C.R.
Chandra
_audit_author.phone
CIF
Telephone number of an author of the data block. The recommended style starts with the international dialling prefix, followed, where appropriate, by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces.
Examples:
44(161)4962345
44(20)79466789x227
447700900123
61491570156
AUDIT_AUTHOR_ROLE
CIF
Data items in the AUDIT_AUTHOR_ROLE category describe the role that authors took in the production of the data set.
_audit_author_role.id
CIF
Unique identifier for the author for whom a role is identified. This may be repeated where an author took on multiple roles. The identifier for the author is drawn from the list of authors given in the AUDIT_AUTHOR category.
_audit_author_role.role
CIF
The role taken by the author identified by _audit_author_role.id, drawn from a predefined list. Additional details can be provided in _audit_author_role.special_details.
_audit_author_role.special_details
CIF
Description of the contribution of the author identified by
_audit_author_role.id.
AUDIT_CONFORM
CIF
Data items in the AUDIT_CONFORM category describe the dictionary versions against which the data names appearing in the current data block are conformant.
Example:
loop_
_audit_conform.dict_name
_audit_conform.dict_version
_audit_conform.dict_DOI
_audit_conform.dict_location
CIF_CORE 3.3.0 10.1107/cifdic_core_3.3.0 .
cif_iucr.dic 1.4.1 .
ftp://ftp.iucr.org/pub/cifdics/cif_iucr.dic
_audit_conform.dict_DOI
CIF
The digital object identifier (DOI) registered to identify a CIF dictionary against which data names in this data block are conformant. This should resolve to a machine-readable dictionary and not to a descriptive landing page.
A DOI is a unique character string identifying any object of intellectual property. It provides a persistent identifier for an object on a digital network and permits the association of related current data in a structured extensible way. A DOI is an implementation of the Internet concepts of Uniform Resource Name and Uniform Resource Locator managed according to the specifications of the International DOI Foundation (see https://www.doi.org/).
Example:
10.1107/cifdic_core_3.3.0
_audit_conform.dict_location
CIF
A file name or uniform resource locator (URL) for the dictionary to which the current data block conforms.
Also known as: _audit_conform_dict_location
_audit_conform.dict_name
CIF
The string identifying the highest-level dictionary defining data names used in this file. This should match the internal dictionary identifier where this is well defined (i.e. _dictionary.title for DDLm and DDL2 dictionaries, _dictionary_name for DDL1 dictionaries).
Also known as: _audit_conform_dict_name
_audit_conform.dict_version
CIF
The version string of the dictionary to which the current data block conforms.
Also known as: _audit_conform_dict_version
AUDIT_CONTACT_AUTHOR
CIF
Data items in the AUDIT_CONTACT_AUTHOR category record details of the author(s) of the data set to whom correspondence about crystallographic details should be addressed. This audit contact author list may include authors from the PUBL_CONTACT_AUTHOR category, i.e. author(s) submitting and responsible for the publication associated with the data set. Authors associated with individual data blocks within this data set can be declared using the AUDIT_AUTHOR category.
_audit_contact_author.address
CIF
The mailing address of an author of the data set to whom correspondence about crystallographic details should be addressed.
Also known as: _audit_contact_author_address
Example:
Department
Institute
Street
City and postcode
COUNTRY
_audit_contact_author.email
CIF
The electronic mail (e-mail) address of an author of the data set to whom correspondence about crystallographic details should be addressed. The e-mail address should be given in a form recognizable to international networks. The format of e-mail addresses is given in RFC 2822.
Reference: Resnick, P. (2001). Internet Message Format. RFC 2822.
Section 3.4, Address Specification. https://www.rfc-editor.org/rfc/rfc2822
Also known as: _audit_contact_author_email
Examples:
_audit_contact_author.fax
CIF
Facsimile telephone number of an author of the data set to whom correspondence about crystallographic details should be addressed. The recommended style starts with the international dialling prefix, followed, where appropriate, by the area code in parentheses, followed by the local number with no spaces.
Also known as: _audit_contact_author_fax
Example:
44(20)79461243
_audit_contact_author.id
CIF
Arbitrary identifier for an author of the data set to whom correspondence about crystallographic details should be addressed.
_audit_contact_author.id_IUCr
CIF
Identifier in the IUCr contact database of an author of the data set to whom correspondence about crystallographic details should be addressed. This is the person contacted by the journal editorial staff. This identifier may be available from the World Directory of Crystallographers (https://wdc.iucr.org/).
Also known as: _audit_contact_author_id_IUCr
_audit_contact_author.id_ORCID
CIF
Identifier in the ORCID registry of an author of the data set to whom correspondence about crystallographic details should be addressed. ORCID is an open, non-profit, community-driven service to provide a registry of unique researcher identifiers (https://orcid.org/).
Also known as: _audit_contact_author_id_ORCID
Example:
0000-0002-3272-3161
_audit_contact_author.name
CIF
The name of an author of the data set to whom correspondence about crystallographic details should be addressed. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). For authors with only one name, provide the full name without abbreviation.
Also known as: _audit_contact_author_name, _audit_contact_author
Examples:
Bleary, Percival R.
O'Neil, F.K.
Van den Bossche, G.
Chandra
_audit_contact_author.phone
CIF
Telephone number of an author of the data set to whom correspondence about crystallographic details should be addressed. The recommended style starts with the international dialling prefix, followed, where appropriate, by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces.
Also known as: _audit_contact_author_phone
Examples:
44(161)4962345
44(20)79466789x227
447700900123
61491570156
AUDIT_DATASET
CIF
The AUDIT_DATASET category contains data items used for linking data blocks to aid in grouping blocks which contain information that is interrelated.
Data blocks which should be interpreted together are identified with the
same unique _audit_dataset.id.
Examples:
data_structure1
_audit_dataset.id 82c0a1e2-29ad-47b8-ace1-01e653e1cae8
_pd_phase.name "First phase"
# cell parameters and atom positions
# ...
data_structure2
_audit_dataset.id 82c0a1e2-29ad-47b8-ace1-01e653e1cae8
_pd_phase.id "Second phase"
# cell parameters and atom positions
# ...
data_diffraction_data1
_audit_dataset.id 82c0a1e2-29ad-47b8-ace1-01e653e1cae8
_pd_diffractogram.id "First data set"
# diffracted intensities vs angle
# ...
data_information
_audit_dataset.id 82c0a1e2-29ad-47b8-ace1-01e653e1cae8
# wavelength, specimen preparation, temperature, pressure...
# ...
data_structure1
_pd_phase.name "First phase"
# cell parameters and atom positions
# ...
data_structure2
_pd_phase.id "Second phase"
# cell parameters and atom positions
# ...
data_diffraction_data1
_pd_diffractogram.id "First data set"
# diffracted intensities vs angle
# ...
data_information
# wavelength, specimen preparation, temperature, pressure...
# ...
data_structure1
_audit_dataset.id 34e58dee-900c-47cf-8f8c-1f52e5a9a3b9
_pd_phase.name "First phase"
# cell parameters and atom positions
# ...
data_calibration_structure
loop_
_audit_dataset.id
34e58dee-900c-47cf-8f8c-1f52e5a9a3b9
2d7ee621-d916-4302-9045-ec68f56add45
255bb051-a3d5-43f0-8384-fa8ccb2ce3c7
_pd_phase.id "Calibration phase"
# cell parameters and atom positions
# ...
data_diffraction_data
_audit_dataset.id 34e58dee-900c-47cf-8f8c-1f52e5a9a3b9
_pd_diffractogram.id "First data set"
# diffracted intensities vs angle
#...
_audit_dataset.id
CIF
Globally unique identifier for data blocks that are meant to be interpreted together as a whole.
Data blocks which belong together, for instance, as they form part of the
same experiment, are given an identical _audit_dataset.id value.
Data blocks, such as calibration information, can be designated with more
than one _audit_dataset.id value.
Data blocks which do not contain an _audit_dataset.id may still be related, depending on the presence of other data names and values. Data blocks which contain different _audit_dataset.id values are not related in a CIF sense, even if other data names and values are common.
To ensure global uniqueness, a UUID-like identifier (Davis et al., 2024) is suggested.
Reference: Davis, K., Peabody, B. & Leach, P. (2024). Universally Unique
IDentifiers (UUIDs). RFC9562. https://www.rfc-editor.org/info/rfc9562
AUDIT_LINK
CIF
Data items in the AUDIT_LINK category record details about the relationships between data blocks in the current CIF.
_audit_link.block_code
CIF
The value of _audit.block_code associated with a data block
in the current file related to the current data block. The
special value '.' may be used to refer to the current data
block for completeness.
Also known as: _audit_link_block_code
_audit_link.block_description
CIF
A textual description of the relationship of the referenced data block to the current one.
Also known as: _audit_link_block_description
AUDIT_SUPPORT
CIF
Data items in the AUDIT_SUPPORT category record details about the funding support for the data collected and analysed in the data set.
Example:
loop_
_audit_support.id
_audit_support.funding_organization
_audit_support.funding_organization_DOI
_audit_support.award_type
_audit_support.award_number
_audit_support.award_recipient
1 'Engineering and Physical Sciences Research Council'
10.13039/501100000266
studentship 'EP-M506515-1' 'E. T. Broadhurst'
2 'Swedish Funding Council'
?
grant '2017-05333' 'M. Lightowler'
3 'Wellcome Trust'
10.13039/100004440
grant 'WT087658' 'University of Edinburgh EM facility'
4 'Scottish Universities Life Sciences Alliance (SULSA)'
?
other ? 'University of Edinburgh EM facility'
5 'Harvard Medical School'
10.13039/100006691
? ? ?
_audit_support.award_number
CIF
The award number associated with this source of support.
Example:
FA9550-14-1-0409
_audit_support.award_recipient
CIF
The recipient of the support. May be an individual or institution.
Example:
Cardiff University
_audit_support.award_type
CIF
Type or kind of award.
_audit_support.funding_organization
CIF
The name of the organization providing funding support for the data collected and analysed in the data block. The recommended source for such names is the Open Funder Registry (https://gitlab.com/crossref/open_funder_registry).
Example:
National Center for Complementary and Alternative Medicine
_audit_support.funding_organization_DOI
CIF
The Digital Object Identifier (DOI) associated with the organization providing funding support for the data collected and analysed in the data block.
The display form of the DOI may differ from the DOI itself; see, for example, the Crossref guidelines (https://www.crossref.org/display-guidelines/).
Example:
10.13039/100000064
_audit_support.funding_organization_URL
CIF
The Uniform Resource Locator (URL) associated with the funding organization.
The _audit_support.funding_organization_DOI data item should be provided
alongside this item when possible.
Example:
https://www.nccih.nih.gov/
_audit_support.id
CIF
An arbitrary unique identifier for each source of support for the data collected and analysed in the data block.
_audit_support.special_details
CIF
Details of the funding support that cannot be specified by other data items from the AUDIT_SUPPORT category.
CITATION
CIF
Data items in the CITATION category record details about the literature cited as being relevant to the contents of the data block.
_citation.abstract
CIF
Abstract for the cited work. This is used most when the citation is extracted from a bibliographic database that contains full text or abstract information.
Also known as: _citation_abstract
_citation.abstract_id_CAS
CIF
The Chemical Abstracts Service (CAS) abstract identifier; relevant for journal articles.
Also known as: _citation_abstract_id_CAS
_citation.book_id_ISBN
CIF
The International Standard Book Number (ISBN) code assigned to the book cited; relevant for books or book chapters.
Also known as: _citation_book_id_ISBN
_citation.book_publisher
CIF
The name of the publisher of the cited work; relevant for book chapters.
Also known as: _citation_book_publisher
_citation.book_publisher_city
CIF
The location of the publisher of the cited work; relevant for book chapters.
Also known as: _citation_book_publisher_city
_citation.book_title
CIF
The title of the book in which the cited work appeared; relevant for books or book chapters.
Also known as: _citation_book_title
_citation.coordinate_linkage
CIF
A code that specifies whether this citation is concerned with precisely the set of coordinates given in the data block. If, for instance, the publication described the same structure, but the coordinates had undergone further refinement prior to creation of the data block, the value of this data item would be 'no'.
Also known as: _citation_coordinate_linkage
_citation.country
CIF
The country of publication; relevant for books and book chapters.
Also known as: _citation_country
_citation.database_id_CSD
CIF
Identifier ('refcode') of the database record in the Cambridge
Structural Database that contains details of the cited structure.
Also known as: _citation_database_id_CSD
_citation.database_id_Medline
CIF
MEDLINE accession number categorizing a bibliographic entry.
Also known as: _citation_database_id_Medline
_citation.DOI
CIF
The Digital Object Identifier (DOI) of the cited work.
A DOI is a unique character string identifying any object of intellectual property. It provides a persistent identifier for an object on a digital network and permits the association of related current data in a structured extensible way. A DOI is an implementation of the Internet concepts of Uniform Resource Name and Uniform Resource Locator managed according to the specifications of the International DOI Foundation (see https://www.doi.org/).
Also known as: _citation_DOI
Example:
10.5517/CC6V9DQ
_citation.id
CIF
The value of _citation.id must uniquely identify a record in
the CITATION list. A value of 'primary'
should be used to indicate the citation that the author(s)
consider to be the most pertinent to the contents of the data
block. Note that this item need not be a number; it can be
any unique identifier.
Also known as: _citation_id
Examples:
primary
1
2
3
_citation.journal_abbrev
CIF
Abbreviated name of the journal cited as given in the Chemical Abstracts Service Source Index.
Also known as: _citation_journal_abbrev
Example:
J. Mol. Biol.
_citation.journal_full
CIF
Full name of the journal cited; relevant for journal articles.
Also known as: _citation_journal_full
Example:
Journal of Molecular Biology
_citation.journal_id_ASTM
CIF
The American Society for Testing and Materials (ASTM) code assigned to the journal cited (also referred to as the CODEN designator of the Chemical Abstracts Service); relevant for journal articles.
Also known as: _citation_journal_id_ASTM
_citation.journal_id_CSD
CIF
The Cambridge Structural Database (CSD) code assigned to the journal cited; relevant for journal articles. This is also the system used at the Protein Data Bank (PDB).
Also known as: _citation_journal_id_CSD
Example:
0070
_citation.journal_id_ISSN
CIF
The International Standard Serial Number (ISSN) code assigned to the journal cited; relevant for journal articles.
Also known as: _citation_journal_id_ISSN
_citation.journal_issue
CIF
The issue identifier of the journal cited; relevant for journal articles.
Also known as: _citation_journal_issue
Examples:
2
Special Issue
_citation.journal_volume
CIF
The volume number of the journal cited; relevant for journal articles.
Also known as: _citation_journal_volume
Example:
174
_citation.language
CIF
Language in which the cited article is written.
Also known as: _citation_language
Example:
German
_citation.page_first
CIF
The first page of the cited work; relevant for journal articles, books and book chapters.
Also known as: _citation_page_first
_citation.page_last
CIF
The last page of the cited work; relevant for journal articles, books and book chapters.
Also known as: _citation_page_last
_citation.publisher
CIF
The name of the publisher of the cited work. This should be used
for citations of journal articles or data sets (in the latter case
the publisher could be a curated database). For books or book chapters
use _citation.book_publisher.
Also known as: _citation_publisher
Example:
Cambridge Crystallographic Data Centre
_citation.special_details
CIF
A description of special aspects of the relationship of the contents of the data block to the literature item cited.
Also known as: _citation_special_details, _citation.details
_citation.title
CIF
The title of the cited work; relevant for journal articles, books and book chapters.
Also known as: _citation_title
_citation.URL
CIF
The Uniform Resource Locator (URL) of the cited work.
The _citation.DOI data item should be used in preference to this item when
possible.
Example:
https://arxiv.org/abs/1203.5146v4
_citation.year
CIF
The year of the cited work; relevant for journal articles, books and book chapters.
Also known as: _citation_year
CITATION_AUTHOR
CIF
Data items in the CITATION_AUTHOR category record details about the authors associated with the citations in the CITATION list.
_citation_author.citation_id
CIF
The value of _citation_author.citation_id must match an identifier specified by _citation.id in the CITATION list.
Also known as: _citation_author_citation_id
_citation_author.name
CIF
The name of an author of the cited work; relevant for journal articles, books and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). For authors with only one name, provide the full name without abbreviation.
Also known as: _citation_author_name
Examples:
Bleary, Percival R.
O'Neil, F.K.
Van den Bossche, G.
Yang, D.-L.
Simonov, Yu.A
Müller, H.A.
Ross II, C.R.
Chandra
_citation_author.ordinal
CIF
Ordinal code that specifies the order of the author's name in the list of authors of the cited work.
Also known as: _citation_author_ordinal
CITATION_EDITOR
CIF
Data items in the CITATION_EDITOR category record details about an editor associated with the book or book chapter citations in the CITATION list.
_citation_editor.citation_id
CIF
The value of _citation_editor.citation_id must match an identifier specified by _citation.id in the CITATION list.
Also known as: _citation_editor_citation_id
_citation_editor.name
CIF
The name of an editor of the cited work; relevant for books and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). For authors with only one name, provide the full name without abbreviation.
Also known as: _citation_editor, _citation_editor_name
Examples:
Bleary, Percival R.
O'Neil, F.K.
Van den Bossche, G.
Yang, D.-L.
Simonov, Yu.A
Müller, H.A.
Ross II, C.R.
_citation_editor.ordinal
CIF
Ordinal code that specifies the order of the editor's name in the list of editors of a cited work.
Also known as: _citation_editor_ordinal
COMPUTING
CIF
Data items in the COMPUTING category record details about the computer programs used in the crystal structure analysis.
_computing.cell_refinement
CIF
Brief description of software used for cell refinement.
Also known as: _computing_cell_refinement
Example:
CAD-4 (Enraf-Nonius, 1989)
_computing.diffrn_collection
CIF
Description of software used to measure diffraction data.
Also known as: _computing_data_collection, _computing.data_collection
Example:
CAD-4 (Enraf-Nonius, 1989)
_computing.diffrn_reduction
CIF
Description of software used to convert diffraction data to measured structure factors.
Also known as: _computing_data_reduction, _computing.data_reduction
Example:
DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)
_computing.molecular_graphics
CIF
Brief description of software used for molecular graphics.
Also known as: _computing_molecular_graphics
_computing.publication_material
CIF
Brief description of software used for publication material.
Also known as: _computing_publication_material
_computing.sample_tracking
CIF
Reference to software used to track the position of a sample with
respect to the diffraction source beam. Typically used in 3D
electron diffraction. More details of the tracking method may be
provided in _diffrn_measurement.sample_tracking_method.
Example:
PyFast-ADT (Santucci, 2024)
_computing.structure_refinement
CIF
Brief description of software used for structure refinement.
Also known as: _computing_structure_refinement
Example:
SHELXL93 (Sheldrick, 1993)
_computing.structure_solution
CIF
Brief description of software used for structure solution.
Also known as: _computing_structure_solution
Example:
SHELXS86 (Sheldrick, 1990)
DATABASE
CIF
Data items in the DATABASE category record details about the database identifiers of the data block.
These data items are assigned by database managers and should only be used if they originate from that source.
_database.CSD_history
CIF
The history of changes made by the Cambridge Crystallographic Data Centre and incorporated into the Cambridge Structural Database (CSD).
Also known as: _database_CSD_history
_database.dataset_DOI
CIF
The digital object identifier (DOI) registered to identify a data set publication associated with the current data block. This should be used for a data set obtained from a curated database such as CSD or PDB, or an Open public repository such as Zenodo.
A DOI is a unique character string identifying any object of intellectual property. It provides a persistent identifier for an object on a digital network and permits the association of related current data in a structured extensible way. A DOI is an implementation of the Internet concepts of Uniform Resource Name and Uniform Resource Locator managed according to the specifications of the International DOI Foundation (see https://www.doi.org/).
Also known as: _database_dataset_DOI
Example:
10.2210/pdb4hhb/pdb
_database.journal_ASTM
CIF
The ASTM CODEN designator for a journal as given in the Chemical Source List maintained by the Chemical Abstracts Service; this is the journal code used in the Cambridge Structural Database.
Also known as: _database_journal_ASTM
_database.journal_CSD
CIF
The journal code used in the Cambridge Structural Database.
Also known as: _database_journal_CSD
DATABASE_CODE
CIF
Data items in the DATABASE_CODE category record database deposition identifiers. These data items are assigned by database managers and should only be used if they originate from that source.
_database_code.AMCSD
CIF
Code assigned by the American Mineralogist Crystal Structure Database (AMCSD).
Also known as: _database_code_AMCSD
_database_code.BIncStrDB
CIF
Code assigned by the Bilbao Modulated Structures Database (B-IncStrDB).
_database_code.CAS
CIF
Code assigned by the Chemical Abstracts Service.
Also known as: _database_code_CAS, _database.code_CAS
_database_code.COD
CIF
Code assigned by the Crystallography Open Database (COD).
Also known as: _database_code_COD, _database.code_COD
_database_code.CSD
CIF
Code assigned by the Cambridge Structural Database.
Also known as: _database_code_CSD, _database.code_CSD
_database_code.depnum_CCDC_archive
CIF
Deposition numbers assigned by the Cambridge Crystallographic Data Centre (CCDC) to files containing structural information archived by the CCDC.
Also known as: _database_code_depnum_CCDC_archive, _database.code_depnum_CCDC_archive
_database_code.depnum_CCDC_fiz
CIF
Deposition numbers assigned by the Fachinformationszentrum Karlsruhe (FIZ) to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC).
Also known as: _database_code_depnum_CCDC_fiz, _database.code_depnum_CCDC_fiz
_database_code.depnum_CCDC_journal
CIF
Deposition numbers assigned by various journals to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC).
Also known as: _database_code_depnum_CCDC_journal, _database.code_depnum_CCDC_journal
_database_code.ICSD
CIF
Code assigned by the Inorganic Crystal Structure Database.
Also known as: _database_code_ICSD, _database.code_ICSD
_database_code.MDF
CIF
Code assigned in the Metals Data File.
Also known as: _database_code_MDF, _database.code_MDF
_database_code.NBS
CIF
Code assigned by the NBS (NIST) Crystal Data database.
Also known as: _database_code_NBS, _database.code_NBS
_database_code.PDB
CIF
Code assigned by the Protein Data Bank.
Also known as: _database_code_PDB, _database.code_PDB
_database_code.PDF
CIF
Code assigned in the Powder Diffraction File.
Also known as: _database_code_PDF, _database.code_PDF
DISPLAY
CIF
This is the parent of utility categories for describing ways to display the structural model in various media representations.
DISPLAY_COLOUR
CIF
Data items in the DISPLAY_COLOUR category provide reference information used in representing the colour of displayed components.
_display_colour.blue
CIF
Integer value between 0 and 255 giving the intensity of a specific colour component (red, green or blue) for the RGB display colour code.
_display_colour.green
CIF
Integer value between 0 and 255 giving the intensity of a specific colour component (red, green or blue) for the RGB display colour code.
_display_colour.hue
CIF
Colour hue as an enumerated code.
_display_colour.red
CIF
Integer value between 0 and 255 giving the intensity of a specific colour component (red, green or blue) for the RGB display colour code.
_display_colour.RGB
CIF
The red-green-blue intensities, bases 256, for each colour code.
JOURNAL
CIF
Data items in the JOURNAL category record details about the book-keeping by the journal staff when processing a CIF submitted for publication. The creator of a CIF will not normally specify these data items.
_journal.coden_ASTM
CIF
ASTM code assigned to the journal.
Also known as: _journal_coden_ASTM
_journal.coden_Cambridge
CIF
Cambridge Crystallographic Data Centre code assigned to the journal.
Also known as: _journal_coden_Cambridge
_journal.issue
CIF
Issue identifier within the journal.
Also known as: _journal_issue
Examples:
2
Special Issue
_journal.language
CIF
Language of the publication.
Also known as: _journal_language
_journal.name_full
CIF
Full name of the journal.
Also known as: _journal_name_full
_journal.page_first
CIF
First page of the publication in the journal.
Also known as: _journal_page_first
_journal.page_last
CIF
Last page of the publication in the journal.
Also known as: _journal_page_last
_journal.paper_category
CIF
Category of the publication in the journal.
Also known as: _journal_paper_category
_journal.paper_DOI
CIF
DOI of the publication in the journal.
Also known as: _journal_paper_DOI
Example:
10.5555/12345678
_journal.paper_number
CIF
Article number that is used by some journals instead of a page range. Usually applies to electronic-only journals.
Examples:
e0222394
L041303
044501
_journal.paper_pages
CIF
Number of pages in the journal article.
Examples:
1
4
13
_journal.paper_URL
CIF
The Uniform Resource Locator (URL) of the publication.
The _journal.paper_DOI data item should be used in preference to this item
when possible.
Example:
https://arxiv.org/abs/1203.5146v4
_journal.suppl_publ_number
CIF
Number of the supplementary publication.
Also known as: _journal_suppl_publ_number
_journal.suppl_publ_pages
CIF
Number of pages in the supplementary publication.
Also known as: _journal_suppl_publ_pages
_journal.validation_number
CIF
Data validation number identifying a published structure that has been processed by a standard validation/checking procedure; assigned by a journal.
Also known as: _journal.data_validation_number, _journal_data_validation_number
_journal.volume
CIF
Volume number of the publication.
Also known as: _journal_volume
_journal.year
CIF
Year of the publication.
Also known as: _journal_year
JOURNAL_COEDITOR
CIF
Data items in the JOURNAL_COEDITOR category record information about the Co-editor handling this publication submission. They are assigned by journal staff for internal use.
_journal_coeditor.address
CIF
The postal address of the Co-editor.
Also known as: _journal_coeditor_address, _journal.coeditor_address
_journal_coeditor.code
CIF
The Co-editor identifier.
Also known as: _journal_coeditor_code, _journal.coeditor_code
_journal_coeditor.email
CIF
The e-mail address of the Co-editor.
Also known as: _journal_coeditor_email, _journal.coeditor_email
_journal_coeditor.fax
CIF
The fax number of the Co-editor.
Also known as: _journal_coeditor_fax, _journal.coeditor_fax
_journal_coeditor.name
CIF
The name of the Co-editor.
Also known as: _journal_coeditor_name, _journal.coeditor_name
_journal_coeditor.notes
CIF
Notes on Co-editor interaction with respect to this publication.
Also known as: _journal_coeditor_notes, _journal.coeditor_notes
_journal_coeditor.phone
CIF
The phone number of the Co-editor.
Also known as: _journal_coeditor_phone, _journal.coeditor_phone
JOURNAL_DATE
CIF
Data items in the JOURNAL_DATE category record dates assigned by journal staff to various publication stages.
_journal_date.accepted
CIF
Date when the publication was accepted.
Also known as: _journal_date_accepted, _journal.date_accepted
_journal_date.from_coeditor
CIF
Date when the publication was received from the Co-editor.
Also known as: _journal_date_from_coeditor, _journal.date_from_coeditor
_journal_date.printers_final
CIF
Date when the publication was last sent to the printers.
Also known as: _journal_date_printers_final, _journal.date_printers_final
_journal_date.printers_first
CIF
Date when the publication was first sent to the printers.
Also known as: _journal_date_printers_first, _journal.date_printers_first
_journal_date.proofs_in
CIF
Date when the publication proofs were received.
Also known as: _journal_date_proofs_in, _journal.date_proofs_in
_journal_date.proofs_out
CIF
Date when the publication proofs were sent out.
Also known as: _journal_date_proofs_out, _journal.date_proofs_out
_journal_date.recd_copyright
CIF
Date when the completed copyright was received.
Also known as: _journal_date_recd_copyright, _journal.date_recd_copyright
_journal_date.recd_electronic
CIF
Date when the publication was received electronically.
Also known as: _journal_date_recd_electronic, _journal.date_recd_electronic
_journal_date.recd_hard_copy
CIF
Date when the publication was received as hard copy.
Also known as: _journal_date_recd_hard_copy, _journal.date_recd_hard_copy
_journal_date.to_coeditor
CIF
Date when the publication was sent to the Co-editor.
Also known as: _journal_date_to_coeditor, _journal.date_to_coeditor
JOURNAL_INDEX
CIF
Data items in the JOURNAL_INDEX category record index terms for the publication assigned by journals staff.
_journal_index.id
CIF
Unique identifier for a journal index entry.
_journal_index.subterm
CIF
Sub-term index assigned for the publication.
Also known as: _journal_index_subterm
_journal_index.term
CIF
Term index assigned for the publication.
Also known as: _journal_index_term
_journal_index.type
CIF
Type of index assigned for the publication.
Also known as: _journal_index_type
JOURNAL_TECHEDITOR
CIF
Data items in the JOURNAL_TECHEDITOR category record information about the technical editor processing this publication submission. They are assigned by journal staff for internal use.
_journal_techeditor.address
CIF
Postal address of the technical editor for this publication.
Also known as: _journal_techeditor_address, _journal.techeditor_address
_journal_techeditor.code
CIF
Code of the technical editor for this publication.
Also known as: _journal_techeditor_code, _journal.techeditor_code
_journal_techeditor.email
CIF
E-mail address of the technical editor for this publication.
Also known as: _journal_techeditor_email, _journal.techeditor_email
_journal_techeditor.fax
CIF
Fax number of the technical editor for this publication.
Also known as: _journal_techeditor_fax, _journal.techeditor_fax
_journal_techeditor.name
CIF
Name of the technical editor for this publication.
Also known as: _journal_techeditor_name, _journal.techeditor_name
_journal_techeditor.notes
CIF
Notes of the technical editor for this publication.
Also known as: _journal_techeditor_notes, _journal.techeditor_notes
_journal_techeditor.phone
CIF
Phone number of the technical editor for this publication.
Also known as: _journal_techeditor_phone, _journal.techeditor_phone
PUBL
CIF
Data items in the PUBL category are used when submitting a manuscript for publication. They refer either to the paper as a whole, or to specific named elements within a paper (such as the title and abstract, or the Comment and Experimental sections required by certain journals). The data items in the PUBL_BODY category should be used for the textual content of other submissions. Typically, each journal will supply a list of the specific items it requires in its Notes for Authors.
_publ.contact_letter
CIF
A letter submitted to the journal editor by the contact author.
Also known as: _publ_contact_letter
PUBL_AUTHOR
CIF
Data items in the PUBL_AUTHOR category record details of the authors of the publication associated with this structure.
_publ_author.address
CIF
The address of a publication author.
Also known as: _publ_author_address
Example:
Department
Institute
Street
City and postcode
COUNTRY
_publ_author.email
CIF
The e-mail address of a publication author. The format of e-mail addresses is given in RFC 2822.
Reference: Resnick, P. (2001). Internet Message Format. RFC 2822.
Section 3.4, Address Specification. https://www.rfc-editor.org/rfc/rfc2822
Also known as: _publ_author_email
_publ_author.footnote
CIF
A footnote accompanying an author's name in the list of authors of a publication. Typically indicates sabbatical address, additional affiliations or date of decease.
Also known as: _publ_author_footnote
_publ_author.id
CIF
Arbitrary identifier for this author.
_publ_author.id_audit
CIF
Identifier corresponding to this author in the AUDIT_AUTHOR category list, if present.
_publ_author.id_IUCr
CIF
Identifier in the IUCr contact database of a publication author. This identifier may be available from the World Directory of Crystallographers (https://wdc.iucr.org).
Also known as: _publ_author_id_IUCr
_publ_author.id_ORCID
CIF
Identifier in the ORCID Registry of a publication author. ORCID is an open, non-profit, community-driven service to provide a registry of unique researcher identifiers (https://orcid.org/).
Also known as: _publ_author_id_ORCID
Example:
0000-0003-0391-0002
_publ_author.name
CIF
The name of a publication author. The family name(s), followed by a comma and including any dynastic components, precedes the first names or initials. For authors with only one name, provide the full name without abbreviation.
Also known as: _publ_author_name
Examples:
Bleary, Percival R.
O'Neil, F.K.
Van den Bossche, G.
Yang, D.-L.
Simonov, Yu.A
Müller, H.A.
Ross II, C.R.
Chandra
_publ_author.phone
CIF
Telephone number of a publication author.
The recommended style starts with the international dialling prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces.
Also known as: _publ_author_phone
Examples:
44(161)4962345
44(20)79466789x227
447700900123
61491570156
PUBL_BODY
CIF
Data items in the PUBL_BODY category permit labelling of different text sections within the body of a submitted paper. Note that these should not be used in a paper which has a standard format with sections tagged by specific data names. Typically, each journal will supply a list of the specific items it requires in its Notes for Authors.
_publ_body.contents
CIF
A text section of a submitted paper.
Also known as: _publ_body_contents
_publ_body.element
CIF
The functional role of the associated text section.
Also known as: _publ_body_element
_publ_body.format
CIF
Code indicating the appropriate typesetting conventions for accented characters and special symbols in the text section.
Also known as: _publ_body_format
_publ_body.label
CIF
Unique identifier for each part of the body of the paper.
Also known as: _publ_body_label
Examples:
1
1.1
2.1.3
_publ_body.title
CIF
Title of the associated section of text.
Also known as: _publ_body_title
PUBL_CONTACT_AUTHOR
CIF
Data items in the PUBL_CONTACT_AUTHOR category provide details of a contact author of the associated publication, to whom general correspondence should be addressed. Most journals will require a single point of contact.
This is the person contacted by the journal editorial staff. It may or may not be a person identified by the AUDIT_CONTACT_AUTHOR category, which describes individuals responsible for the data set.
_publ_contact_author.address
CIF
The address of a contact author of the associated publication to whom general correspondence should be addressed. This is the person contacted by the journal editorial staff.
Also known as: _publ_contact_author_address, _publ.contact_author_address
Example:
Department of Chemistry and Biochemistry
University of Guelph
Ontario
Canada
N1G 2W1
_publ_contact_author.contact_details
CIF
**DEPRECATED**
The _publ_contact_author.name and _publ_contact_author.address data items should be used instead of this item.
The name and address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff.
Also known as: _publ_contact_author, _publ.contact_author
Example:
Professor George Ferguson
Department of Chemistry and Biochemistry
University of Guelph
Ontario
Canada
N1G 2W1
_publ_contact_author.email
CIF
The electronic mail (e-mail) address of a contact author of the associated publication to whom general correspondence should be addressed. This is the person contacted by the journal editorial staff. The e-mail address should be given in a form recognizable to international networks. The format of e-mail addresses is given in RFC 2822.
Reference: Resnick, P. (2001). Internet Message Format. RFC 2822.
Section 3.4, Address Specification. https://www.rfc-editor.org/rfc/rfc2822
Also known as: _publ_contact_author_email, _publ.contact_author_email
Examples:
_publ_contact_author.fax
CIF
Facsimile telephone number of the contact author of the associated publication to whom general correspondence should be addressed. This is the person contacted by the journal editorial staff. The recommended style starts with the international dialling prefix, followed, where appropriate, by the area code in parentheses, followed by the local number with no spaces.
Also known as: _publ_contact_author_fax, _publ.contact_author_fax
Example:
44(20)79461243
_publ_contact_author.id
CIF
Arbitrary identifier for a contact author of the associated publication to whom general correspondence should be addressed. This is the person contacted by the journal editorial staff.
_publ_contact_author.id_IUCr
CIF
Identifier in the IUCr contact database of a contact author of the associated publication to whom general correspondence should be addressed. This is the person contacted by the journal editorial staff. This identifier may be available from the World Directory of Crystallographers (https://wdc.iucr.org/).
Also known as: _publ_contact_author_id_IUCr
_publ_contact_author.id_ORCID
CIF
Identifier in the ORCID Registry of a contact author of the associated publication to whom general correspondence should be addressed. This is the person contacted by the journal editorial staff. ORCID is an open, non-profit, community-driven service to provide a registry of unique researcher identifiers (https://orcid.org/).
Also known as: _publ_contact_author_id_ORCID
Example:
0000-0003-0391-0002
_publ_contact_author.name
CIF
The name of a contact author of the associated publication to whom general correspondence should be addressed. This is the person contacted by the journal editorial staff.
Also known as: _publ_contact_author_name, _publ.contact_author_name
Example:
Professor George Ferguson
_publ_contact_author.phone
CIF
Telephone number of a contact author of the associated publication to whom general correspondence should be addressed. This is the person contacted by the journal editorial staff. The recommended style starts with the international dialling prefix, followed, where appropriate, by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces.
Also known as: _publ_contact_author_phone, _publ.contact_author_phone
Examples:
44(161)4962345
44(20)79466789x227
447700900123
61491570156
PUBL_MANUSCRIPT
CIF
Data items in the PUBL_MANUSCRIPT category record details about the submitted manuscript form of a publication. They are used by journal staff in processing submissions.
_publ_manuscript.creation
CIF
A description of the word processor package and computer used to
create the manuscript stored as _publ_manuscript.processed.
Also known as: _publ_manuscript_creation, _publ.manuscript_creation
_publ_manuscript.processed
CIF
The full manuscript of a paper (excluding possibly the figures
and the tables) output in ASCII characters from a word processor.
Information about the generation of this data item must be
specified in the data item _publ_manuscript.creation.
Also known as: _publ_manuscript_processed, _publ.manuscript_processed
_publ_manuscript.text
CIF
The full manuscript of a paper (excluding figures and possibly the tables) output as standard ASCII text.
Also known as: _publ_manuscript_text, _publ.manuscript_text
PUBL_MANUSCRIPT_INCL_EXTRA
CIF
Data items in the PUBL_MANUSCRIPT_INCL_EXTRA category allow the authors of a manuscript submitted for publication to identify extra data names to be added to the standard request list employed by journal processing software.
Although these fields are primarily intended to identify data items in published CIF dictionaries that the author wishes to include in a published paper, they can also be used to identify local data names created so that non-standard information can be included in the publication. Note that *.item names MUST be enclosed in quotes.
Guidance on the use of this item will be provided in the journal Notes for Authors.
_publ_manuscript_incl_extra.defn
CIF
Yes/no flags whether the corresponding data item marked for inclusion in a journal request list is found in a published CIF dictionary.
Also known as: _publ_manuscript_incl_extra_defn, _publ_manuscript_incl.extra_defn
_publ_manuscript_incl_extra.info
CIF
A short note indicating the reason why the author wishes the corresponding data item marked for inclusion in the journal request list to be published.
Also known as: _publ_manuscript_incl_extra_info, _publ_manuscript_incl.extra_info
_publ_manuscript_incl_extra.item
CIF
The data name (i.e. Tag) of a data item included in the submitted manuscript which is not normally requested by the journal. The value of this item MUST be enclosed in quotes.
Also known as: _publ_manuscript_incl_extra_item, _publ_manuscript_incl.extra_item
PUBL_REQUESTED
CIF
Data items in the PUBL_REQUESTED category enable the author of a submitted manuscript to make specific requests to the journal office for processing.
_publ_requested.category
CIF
The category of paper submitted. For submission to Acta Crystallographica Sections C and E or to IUCrData, ONLY those codes indicated for current use with those journals should be used for new submissions.
Also known as: _publ_requested_category, _publ.requested_category
_publ_requested.coeditor_name
CIF
The name of the Co-editor whom the authors would like to process the submitted manuscript.
Also known as: _publ_requested_coeditor_name, _publ.requested_coeditor_name
_publ_requested.journal
CIF
The name of the journal to which the manuscript is being submitted.
Also known as: _publ_requested_journal, _publ.requested_journal
PUBL_SECTION
CIF
Data items in the PUBL_SECTION category contain specific sections of the discursive text of a publication submitted to a journal which supports CIF as a submission format. The recommended use of these terms is specified in a journal's Notes for Authors.
_publ_section.abstract
CIF
The abstract of the submitted paper.
Also known as: _publ_section_abstract, _publ.section_abstract
_publ_section.acknowledgements
CIF
The acknowledgements section of the submitted paper.
Also known as: _publ_section_acknowledgements, _publ.section_acknowledgements
_publ_section.comment
CIF
The comment section of the submitted paper.
Also known as: _publ_section_comment, _publ.section_comment
_publ_section.discussion
CIF
The discussion section of the submitted paper.
Also known as: _publ_section_discussion, _publ.section_discussion
_publ_section.experimental
CIF
The experimental section of the submitted paper.
Also known as: _publ_section_experimental, _publ.section_experimental
_publ_section.exptl_prep
CIF
The experimental preparation section of the submitted paper.
Also known as: _publ_section_exptl_prep, _publ.section_exptl_prep
_publ_section.exptl_refinement
CIF
The experimental refinement section of the submitted paper.
Also known as: _publ_section_exptl_refinement, _publ.section_exptl_refinement
_publ_section.exptl_solution
CIF
The experimental solution section of the submitted paper.
Also known as: _publ_section_exptl_solution, _publ.section_exptl_solution
_publ_section.figure_captions
CIF
The figure captions of the submitted paper.
Also known as: _publ_section_figure_captions, _publ.section_figure_captions
_publ_section.introduction
CIF
The introduction section of the submitted paper.
Also known as: _publ_section_introduction, _publ.section_introduction
_publ_section.keywords
CIF
The keywords of the submitted paper.
Also known as: _publ_section_keywords, _publ.section_keywords
_publ_section.references
CIF
The references section of the submitted paper.
Also known as: _publ_section_references, _publ.section_references
_publ_section.synopsis
CIF
The synopsis of the submitted paper.
Also known as: _publ_section_synopsis, _publ.section_synopsis
_publ_section.table_legends
CIF
The table legends of the submitted paper.
Also known as: _publ_section_table_legends, _publ.section_table_legends
_publ_section.title
CIF
The full title of the submitted paper.
Also known as: _publ_section_title, _publ.section_title
_publ_section.title_footnote
CIF
Footnote (if any) to the title of the submitted paper.
Also known as: _publ_section_title_footnote, _publ.section_title_footnote
STRUCTURE
CIF
A category for collecting information about a crystallographic structure.
ATOM
CIF
The parent category of data items used to describe atomic information used in crystallographic structure studies.
ATOM_ANALYTICAL
CIF
Data items in the ATOM_ANALYTICAL category describe elemental composition information used in crystallographic structure studies.
Example:
loop_
_atom_analytical.id
_atom_analytical.analyte
_atom_analytical.meas_id
_atom_analytical.chemical_species
_atom_analytical.analyte_mass_percent
_atom_analytical.chemical_species_mass_percent
1 Si a 'Si O2' ? 22.7
2 Al a 'Al2 O3' ? 27.4
3 Ti b 'Ti O2' ? 2.7
4 Si c . 10.5 .
5 Si d Si 11.7 11.7
_atom_analytical.analyte
CIF
Symbol of the element to which a particular composition
refers, as given by _atom_analytical.analyte_mass_percent.
_atom_analytical.analyte_mass_percent
CIF
Mass percentage of the analyte element derived from elemental analysis.
_atom_analytical.analyte_mass_percent_su
CIF
Standard uncertainty of _atom_analytical.analyte_mass_percent.
_atom_analytical.chemical_species
CIF
Chemical formula of the species to which the corresponding
_atom_analytical.chemical_species_mass_percent refers.
The following rules apply in the construction of the formula:
1. Only recognized element symbols may be used.
2. The first element corresponds to the analyte. The remaining
elements should be given in alphabetical order by symbol.
3. Each element symbol is followed by a 'count' number. A count of '1' may be omitted.
4. A space or parenthesis must separate each cluster of (element symbol + count). A formula cannot begin with a parenthesis.
5. Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parentheses. That is, all element and group multipliers are assumed to be printed as subscripted numbers.
Examples:
Fe2 O3
Li
Si O2
Ca S O4 (H2 O)2
_atom_analytical.chemical_species_mass_percent
CIF
Mass percentage of the chemical species given in
_atom_analytical.chemical_species as derived from elemental analysis.
This is most often used in elemental compositions determined by X-ray fluorescence, where elements are reported as equivalent mass percentages of their relevant oxide. For example: Al is reported as Al2O3, P is reported as P2O5.
_atom_analytical.chemical_species_mass_percent_su
CIF
Standard uncertainty of _atom_analytical.chemical_species_mass_percent.
_atom_analytical.id
CIF
Arbitrary label uniquely identifying a single composition value.
_atom_analytical.meas_id
CIF
Arbitrary label identifying the source of an elemental composition.
This code must match the _atom_analytical_source.id of the associated
technique in the analytical source list.
ATOM_ANALYTICAL_MASS_LOSS
CIF
Data items in the ATOM_ANALYTICAL_MASS_LOSS category provide information pertaining to mass loss during specimen preparation for the purposes of determining elemental composition information for use in crystallographic structure studies.
Example:
loop_
_atom_analytical_mass_loss.id
_atom_analytical_mass_loss.meas_id
_atom_analytical_mass_loss.percent
_atom_analytical_mass_loss.temperature
LOD1 a 2 328
LOI1 a 5 623
LOI2 a 10 1023
LOI3 a 15 1373
LOI4 b 5 673
LOI5 b 10 1123
_atom_analytical_mass_loss.id
CIF
Arbitrary label uniquely identifying the source of an elemental
composition value. This value is used by _atom_analytical.meas_id
to link individual composition values to their corresponding
technique of determination.
_atom_analytical_mass_loss.meas_id
CIF
Arbitrary label identifying the source of an elemental composition.
This code must match the _atom_analytical_source.id of the associated
technique in the analytical source list.
_atom_analytical_mass_loss.percent
CIF
Mass lost by the specimen during specimen preparation expressed
as a percentage. The temperature at which the mass loss was recorded
is given by _atom_analytical_mass_loss.temperature. A mass gain
is represented by a negative value.
This data name would be used to record mass loss on drying, or mass loss on ignition, during, for example, fusion bead preparation for X-ray fluorescence analysis.
Examples:
12.5
-7.2
_atom_analytical_mass_loss.percent_su
CIF
Standard uncertainty of _atom_analytical_mass_loss.percent.
_atom_analytical_mass_loss.special_details
CIF
Text describing the conditions under which the data were collected that are not able to be captured using other data names within the ATOM_ANALYTICAL_MASS_LOSS category.
_atom_analytical_mass_loss.temperature
CIF
The temperature, in kelvin, at which the mass loss was recorded
as given by _atom_analytical_mass_loss.percent.
This would be used to record the temperature of drying or ignition, during, for example, fusion bead preparation for X-ray fluorscence analysis.
_atom_analytical_mass_loss.temperature_su
CIF
Standard uncertainty of _atom_analytical_mass_loss.temperature.
ATOM_ANALYTICAL_SOURCE
CIF
Data items in the ATOM_ANALYTICAL_SOURCE category describe the source of elemental composition information used in crystallographic structure studies.
Example:
loop_
_atom_analytical_source.id
_atom_analytical_source.technique
_atom_analytical_source.equipment_make
a XRF 'Hitachi Lab-X5000'
b 'X-ray fluorescence EDS' 'Hitachi Lab-X5000'
c ICP .
d EDS .
_atom_analytical_source.equipment_make
CIF
The make, model or name of the equipment used to determine the elemental composition.
Examples:
Bruker
ELEMISSION
Thermo Fisher Scientific
_atom_analytical_source.id
CIF
Arbitrary label uniquely identifying the source of an elemental
composition value. This value is used by _atom_analytical.meas_id
to link individual composition values to their corresponding
technique of determination.
_atom_analytical_source.special_details
CIF
Text describing the equipment or conditions under which the data were collected that are not able to be captured using _atom_analytical_source.equipment_make or _atom_analytical_source.technique.
Examples:
XRF utilizing a WDS detector system calibrated for the
analysis of iron ores.
Laser Induced Breakdown Spectroscopy. Measurements carried
out by commercial laboratory, report #P90.
Detector calibrated following Smith (2018).
_atom_analytical_source.technique
CIF
Succinct text or acronym describing the experimental technique used to find the elemental composition.
If further details are required to properly describe the experimental
technique, or the given acronym is not in common use, use
_atom_analytical_source.special_details.
Examples:
XRF
LIBS
ICP OES
ATOM_SCAT_VERSUS_STOL
CIF
Data items in the ATOM_SCAT_VERSUS_STOL category are used to list atomic scattering factor values for use in crystallographic structure studies.
Example:
loop_
_atom_scat_versus_stol.atom_type
_atom_scat_versus_stol.stol_value
_atom_scat_versus_stol.scat_value
Ac 0.00 89.00000
Ac 0.01 88.91457
Ac 0.02 88.66288
#...
Ac 4.00 8.24987
Ac 5.00 5.98858
Ac 6.00 4.90623
O 0.00 8.00000
O 0.01 7.99171
O 0.02 7.96693
#...
O 4.00 0.13431
O 5.00 0.06740
O 6.00 0.03670
_atom_scat_versus_stol.atom_type
CIF
The identity of the atom species representing this atom type.
See _atom_type.symbol for further details.
_atom_scat_versus_stol.scat_value
CIF
The value of the scattering factor of a particular atom type at a particular stol value.
_atom_scat_versus_stol.scat_value_su
CIF
Standard uncertainty of _atom_scat_versus_stol.scat_value.
_atom_scat_versus_stol.stol_value
CIF
The value of (sin θ)/λ (sin theta over lambda, stol) to which the accompanying atom symbol and scattering-factor value correspond.
A regularly spaced grid is strongly recommended.
ATOM_SITE
CIF
Data items in the ATOM_SITE category record details about the atom sites in a crystal structure, such as the positional coordinates and atomic displacement parameters.
Examples:
loop_
_atom_site.label
_atom_site.occupancy
_atom_site.disorder_assembly
_atom_site.disorder_group
C1 1 . .
H11A .5 M 1
H12A .5 M 1
H13A .5 M 1
H11B .5 M 2
H12B .5 M 2
H13B .5 M 2
loop_
_atom_site.label
_atom_site.type_symbol
_atom_site.fract_x
_atom_site.fract_y
_atom_site.fract_z
_atom_site.occupancy
_atom_site.disorder_assembly
_atom_site.disorder_group
Cu1 Cu 0.78443(2) 0.88297(4) 0.37825(2) 1 . .
Co1 Co 0.77504(2) 0.66957(4) 0.54249(2) 0.78(3) A 1
Mn1 Mn 0.77504(2) 0.66957(4) 0.54249(2) 0.22(3) A 2
O1 O 0.85532(9) 0.95747(19) 0.28965(9) 1 . .
O2 O 0.84868(9) 0.94662(19) 0.14953(8) 1 . .
# ...
_atom_site.ADP_type
CIF
A standard code used to describe the type of atomic displacement parameters used for the site.
Also known as: _atom_site_ADP_type, _atom_site_thermal_displace_type, _atom_site.thermal_displace_type
_atom_site.attached_hydrogens
CIF
The number of hydrogen atoms attached to the atom at this site excluding any hydrogen atoms for which coordinates (measured or calculated) are given.
Also known as: _atom_site_attached_hydrogens
Examples:
2
1
4
_atom_site.B_equiv_geom_mean
CIF
Equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters.
B(equiv) = (B~i~ B~j~ B~k~)^1/3^
B~n~ = the principal components of the orthogonalized B^ij^
The IUCr Commission on Nomenclature recommends against the use
of B for reporting atomic displacement parameters. U, being
directly proportional to B, is preferred.
Also known as: _atom_site_B_equiv_geom_mean
_atom_site.B_equiv_geom_mean_su
CIF
Standard uncertainty of _atom_site.B_equiv_geom_mean.
Also known as: _atom_site_B_equiv_geom_mean_su, _atom_site.B_equiv_geom_mean_esd
_atom_site.B_iso_or_equiv
CIF
Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic atomic displacement components.
B(equiv) = (1/3) sum~i~[sum~j~(B^ij^ a*~i~ a*~j~ a~i~.a~j~)]
a = the real-space cell vectors
a* = the reciprocals of the direct-space cell lengths
B^ij^ = 8 π^2^ U^ij^
Reference: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.
The IUCr Commission on Nomenclature recommends against the use
of B for reporting atomic displacement parameters. U, being
directly proportional to B, is preferred.
Also known as: _atom_site_B_iso_or_equiv
_atom_site.B_iso_or_equiv_su
CIF
Standard uncertainty of _atom_site.B_iso_or_equiv.
Also known as: _atom_site_B_iso_or_equiv_su, _atom_site.B_iso_or_equiv_esd
_atom_site.calc_attached_atom
CIF
The _atom_site.label of the atom site to which the 'geometry-calculated'
atom site is attached.
Also known as: _atom_site_calc_attached_atom
_atom_site.calc_flag
CIF
A standard code to signal if the site coordinates have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy coordinates.
Also known as: _atom_site_calc_flag
_atom_site.Cartn_x
CIF
The atom site coordinates in angstroms specified according to a
set of orthogonal Cartesian axes related to the cell axes as
specified by the _atom_sites_Cartn_transform.axes description.
Also known as: _atom_site_Cartn_x
_atom_site.Cartn_x_su
CIF
Standard uncertainty values of the atom site coordinates
in angstroms specified according to a
set of orthogonal Cartesian axes related to the cell axes as
specified by the _atom_sites_Cartn_transform.axes description.
Also known as: _atom_site_Cartn_x_su, _atom_site.Cartn_x_esd
_atom_site.Cartn_xyz
CIF
Vector of Cartesian (orthogonal angstrom) atom site coordinates.
_atom_site.Cartn_xyz_su
CIF
Standard uncertainty of _atom_site.Cartn_xyz.
_atom_site.Cartn_y
CIF
The atom site coordinates in angstroms specified according to a
set of orthogonal Cartesian axes related to the cell axes as
specified by the _atom_sites_Cartn_transform.axes description.
Also known as: _atom_site_Cartn_y
_atom_site.Cartn_y_su
CIF
Standard uncertainty values of the atom site coordinates
in angstroms specified according to a
set of orthogonal Cartesian axes related to the cell axes as
specified by the _atom_sites_Cartn_transform.axes description.
Also known as: _atom_site_Cartn_y_su, _atom_site.Cartn_y_esd
_atom_site.Cartn_z
CIF
The atom site coordinates in angstroms specified according to a
set of orthogonal Cartesian axes related to the cell axes as
specified by the _atom_sites_Cartn_transform.axes description.
Also known as: _atom_site_Cartn_z
_atom_site.Cartn_z_su
CIF
Standard uncertainty values of the atom site coordinates
in angstroms specified according to a
set of orthogonal Cartesian axes related to the cell axes as
specified by the _atom_sites_Cartn_transform.axes description.
Also known as: _atom_site_Cartn_z_su, _atom_site.Cartn_z_esd
_atom_site.chemical_conn_number
CIF
This number links an atom site to the chemical connectivity list.
It must match a number specified by _chemical_conn_atom.number.
Also known as: _atom_site_chemical_conn_number
_atom_site.constraints
CIF
A description of the constraints applied to parameters at this
site during refinement. See also _atom_site.refinement_flags_*
and _refine_ls.number_constraints.
Also known as: _atom_site_constraints
Example:
pop=1.0-pop(Zn3)
_atom_site.description
CIF
A description of special aspects of this site. See also _atom_site.refinement_flags_*.
Also known as: _atom_site_description, _atom_site.details
Example:
Ag/Si disordered
_atom_site.disorder_assembly
CIF
A code which identifies a cluster of atoms that show long-range positional
disorder but are locally ordered. Within each such cluster of atoms,
_atom_site.disorder_group is used to identify the sites that are
simultaneously occupied. This field is only needed if there is more than
one cluster of disordered atoms showing independent local order.
Also known as: _atom_site_disorder_assembly
Examples:
A
B
C
S
_atom_site.disorder_group
CIF
A code which identifies a group of positionally disordered atom sites that are locally simultaneously occupied. Atoms that are positionally disordered over two or more sites (e.g. the hydrogen atoms of a methyl group that exists in two orientations) should be assigned to two or more groups. Similarly, atoms that describe a specific alternative composition of a compositionally disordered site should be assigned to a distinct disorder group (e.g. a site that is partially occupied by Mg and Mn atoms should be described by assigning the Mg atom to one group and the Mn atom to another group). Sites belonging to the same group are simultaneously occupied, but those belonging to different groups are not. A minus prefix (e.g. "-1") is used to indicate sites disordered about a special position.
Also known as: _atom_site_disorder_group
Examples:
1
2
3
-1
_atom_site.fract_symmform
CIF
A symbolic expression that indicates the symmetry-restricted form of the components of the positional coordinates of an atom.
Also known as: _atom_site_fract_symmform
Examples:
Dx,Dy,Dz
Dx,-Dx,0
Dx,0,Dz
_atom_site.fract_x
CIF
Atom site coordinates as fractions of the cell length values.
Also known as: _atom_site_fract_x
_atom_site.fract_x_su
CIF
Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
Also known as: _atom_site_fract_x_su, _atom_site.fract_x_esd
_atom_site.fract_xyz
CIF
Vector of atom site coordinates projected onto the crystal unit cell as fractions of the cell lengths.
_atom_site.fract_xyz_su
CIF
Standard uncertainty of _atom_site.fract_xyz.
_atom_site.fract_y
CIF
Atom site coordinates as fractions of the cell length values.
Also known as: _atom_site_fract_y
_atom_site.fract_y_su
CIF
Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
Also known as: _atom_site_fract_y_su, _atom_site.fract_y_esd
_atom_site.fract_z
CIF
Atom site coordinates as fractions of the cell length values.
Also known as: _atom_site_fract_z
_atom_site.fract_z_su
CIF
Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
Also known as: _atom_site_fract_z_su, _atom_site.fract_z_esd
_atom_site.label
CIF
This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell. It is made up of components, _atom_site.label_component_0 to *_6, which may be specified as separate data items. Component 0 usually matches one of the specified _atom_type.symbol codes. This is not mandatory if an _atom_site.type_symbol item is included in the atom site list. The _atom_site.type_symbol always takes precedence over an _atom_site.label in the identification of the atom type. The label components 1 to 6 are optional, and normally only components 0 and 1 are used. Note that components 0 and 1 are concatenated, while all other components, if specified, are separated by an underline character. Underline separators are only used if higher-order components exist. If an intermediate component is not used it may be omitted provided the underline separators are inserted. For example the label 'C233__ggg' is acceptable and represents the components C, 233, '', and ggg. Each label may have a different number of components.
Also known as: _atom_site_label, _atom_site.id
_atom_site.label_component_0
CIF
Component_0 is normally a code which matches identically with one of the _atom_type.symbol codes. If this is the case then the rules governing the _atom_type.symbol code apply. If, however, the data item _atom_site.type_symbol is also specified in the atom site list, component 0 need not match this symbol or adhere to any of the _atom_type.symbol rules. Component_1 is referred to as the "atom number". When component 0 is the atom type code, it is used to number the sites with the same atom type. This component code must start with at least one digit which is not followed by a + or - sign (to distinguish it from the component 0 rules). Components_2 to 6 contain the identifier, residue, sequence, asymmetry identifier and alternate codes, respectively. These codes may be composed of any characters except an underline.
Also known as: _atom_site_label_component_0
_atom_site.label_component_1
CIF
See label_component_0 description.
Also known as: _atom_site_label_component_1
_atom_site.label_component_2
CIF
See label_component_0 description.
Also known as: _atom_site_label_component_2
_atom_site.label_component_3
CIF
See label_component_0 description.
Also known as: _atom_site_label_component_3
_atom_site.label_component_4
CIF
See label_component_0 description.
Also known as: _atom_site_label_component_4
_atom_site.label_component_5
CIF
See label_component_0 description.
Also known as: _atom_site_label_component_5
_atom_site.label_component_6
CIF
See label_component_0 description.
Also known as: _atom_site_label_component_6
_atom_site.occupancy
CIF
The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site. The value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u. The _enumeration.range of 0.0:1.0 is thus correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u).
Also known as: _atom_site_occupancy
_atom_site.occupancy_su
CIF
Standard uncertainty of _atom_site.occupancy.
Also known as: _atom_site_occupancy_su, _atom_site.occupancy_esd
_atom_site.refinement_flags
CIF
**DEPRECATED**
A concatenated series of single-letter codes which indicate the
refinement restraints or constraints applied to this site. This
item should not be used. It has been replaced by
_atom_site.refinement_flags_posn, *_ADP and *_occupancy. It is
retained in this dictionary only to provide compatibility with
legacy CIFs.
Also known as: _atom_site_refinement_flags
_atom_site.refinement_flags_ADP
CIF
A code which indicates the refinement restraints or constraints applied to the atomic displacement parameters of this site.
Also known as: _atom_site_refinement_flags_ADP
_atom_site.refinement_flags_occupancy
CIF
A code which indicates the refinement restraints or constraints applied to the occupancy of this site.
Also known as: _atom_site_refinement_flags_occupancy
_atom_site.refinement_flags_posn
CIF
A code which indicates the refinement restraints or constraints applied to the positional coordinates of this site.
Also known as: _atom_site_refinement_flags_posn
_atom_site.restraints
CIF
A description of restraints applied to specific parameters at
this site during refinement. See also _atom_site.refinement_flags_*
and _refine_ls.number_restraints.
Also known as: _atom_site_restraints
Example:
restrained to planar ring
_atom_site.site_symmetry_multiplicity
CIF
The number of different sites that are generated by the
application of the space-group symmetry to the coordinates
given for this site. It is equal to the multiplicity given
for this Wyckoff site in International Tables for Crystallography
Vol. A (2016). It is equal to the multiplicity of the general
position divided by the order of the site symmetry given in
_atom_site.site_symmetry_order.
The _atom_site_symmetry_multiplicity form of this data name is deprecated because of historical inconsistencies in practice among structure refinement software packages and should not be used.
Reference: International Tables for Crystallography (2016). Volume A,
Space-group symmetry, edited by M. I. Aroyo, 6th ed. Chichester: John Wiley & Sons.
Also known as: _atom_site_site_symmetry_multiplicity, _atom_site_symmetry_multiplicity, _atom_site.symmetry_multiplicity
_atom_site.site_symmetry_order
CIF
The number of times application of the crystallographic symmetry to the coordinates for this site generates the same coordinates. That is:
multiplicity of the general position
------------------------------------
_atom_site.site_symmetry_multiplicity
Also known as: _atom_site_site_symmetry_order
_atom_site.type_symbol
CIF
A code to identify the atom species occupying this site. This code must match a corresponding _atom_type.symbol. If absent, component 0 of the _atom_site.label must be used to specify atomic type. See _atom_type.symbol.
Also known as: _atom_site_type_symbol
Examples:
Cu
Cu2+
S
O1-
_atom_site.U_equiv_geom_mean
CIF
Equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters.
U(equiv) = (U~i~ U~j~ U~k~)^1/3^
U~n~ = the principal components of the orthogonalized U^ij^.
Also known as: _atom_site_U_equiv_geom_mean
_atom_site.U_equiv_geom_mean_su
CIF
Standard uncertainty of _atom_site.U_equiv_geom_mean.
Also known as: _atom_site_U_equiv_geom_mean_su, _atom_site.U_equiv_geom_mean_esd
_atom_site.U_iso_or_equiv
CIF
Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated from anisotropic atomic displacement parameters.
U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~.a~j~)]
a = the real-space cell vectors
a* = the reciprocals of the direct-space cell lengths
Reference: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.
Also known as: _atom_site_U_iso_or_equiv
_atom_site.U_iso_or_equiv_su
CIF
Standard uncertainty of _atom_site.U_iso_or_equiv.
Also known as: _atom_site_U_iso_or_equiv_su, _atom_site.U_iso_or_equiv_esd
_atom_site.Wyckoff_symbol
CIF
The Wyckoff symbol (letter) as listed in the space-group section of International Tables for Crystallography, Vol. A (2016).
Reference: International Tables for Crystallography (2016). Volume A,
Space-group symmetry, edited by M. I. Aroyo, 6th ed. Chichester: John Wiley & Sons.
Also known as: _atom_site_Wyckoff_symbol
ATOM_SITE_ANISO
CIF
Data items in the ATOM_SITE_ANISO category are used to describe the anisotropic atomic displacement parameters of the atomic sites in a crystal structure.
_atom_site_aniso.B_11
CIF
These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:
T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths
The unique elements of the real symmetric matrix are entered by row.
The IUCr Commission on Nomenclature recommends against the use
of B for reporting atomic displacement parameters. U, being
directly proportional to B, is preferred.
Also known as: _atom_site_aniso_B_11, _atom_site.aniso_B[1][1], _atom_site_anisotrop.B[1][1]
_atom_site_aniso.B_11_su
CIF
These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
Also known as: _atom_site_aniso_B_11_su, _atom_site.aniso_B[1][1]_esd, _atom_site_anisotrop.B[1][1]_esd
_atom_site_aniso.B_12
CIF
These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:
T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths
The unique elements of the real symmetric matrix are entered by row.
The IUCr Commission on Nomenclature recommends against the use
of B for reporting atomic displacement parameters. U, being
directly proportional to B, is preferred.
Also known as: _atom_site_aniso_B_12, _atom_site.aniso_B[1][2], _atom_site_anisotrop.B[1][2]
_atom_site_aniso.B_12_su
CIF
These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
Also known as: _atom_site_aniso_B_12_su, _atom_site.aniso_B[1][2]_esd, _atom_site_anisotrop.B[1][2]_esd
_atom_site_aniso.B_13
CIF
These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:
T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths
The unique elements of the real symmetric matrix are entered by row.
The IUCr Commission on Nomenclature recommends against the use
of B for reporting atomic displacement parameters. U, being
directly proportional to B, is preferred.
Also known as: _atom_site_aniso_B_13, _atom_site.aniso_B[1][3], _atom_site_anisotrop.B[1][3]
_atom_site_aniso.B_13_su
CIF
These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
Also known as: _atom_site_aniso_B_13_su, _atom_site.aniso_B[1][3]_esd, _atom_site_anisotrop.B[1][3]_esd
_atom_site_aniso.B_22
CIF
These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:
T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths
The unique elements of the real symmetric matrix are entered by row.
The IUCr Commission on Nomenclature recommends against the use
of B for reporting atomic displacement parameters. U, being
directly proportional to B, is preferred.
Also known as: _atom_site_aniso_B_22, _atom_site.aniso_B[2][2], _atom_site_anisotrop.B[2][2]
_atom_site_aniso.B_22_su
CIF
These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
Also known as: _atom_site_aniso_B_22_su, _atom_site.aniso_B[2][2]_esd, _atom_site_anisotrop.B[2][2]_esd
_atom_site_aniso.B_23
CIF
These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:
T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths
The unique elements of the real symmetric matrix are entered by row.
The IUCr Commission on Nomenclature recommends against the use
of B for reporting atomic displacement parameters. U, being
directly proportional to B, is preferred.
Also known as: _atom_site_aniso_B_23, _atom_site.aniso_B[2][3], _atom_site_anisotrop.B[2][3]
_atom_site_aniso.B_23_su
CIF
These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
Also known as: _atom_site_aniso_B_23_su, _atom_site.aniso_B[2][3]_esd, _atom_site_anisotrop.B[2][3]_esd
_atom_site_aniso.B_33
CIF
These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:
T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths
The unique elements of the real symmetric matrix are entered by row.
The IUCr Commission on Nomenclature recommends against the use
of B for reporting atomic displacement parameters. U, being
directly proportional to B, is preferred.
Also known as: _atom_site_aniso_B_33, _atom_site.aniso_B[3][3], _atom_site_anisotrop.B[3][3]
_atom_site_aniso.B_33_su
CIF
These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
Also known as: _atom_site_aniso_B_33_su, _atom_site.aniso_B[3][3]_esd, _atom_site_anisotrop.B[3][3]_esd
_atom_site_aniso.beta_11
CIF
Also known as: _atom_site_aniso_beta_11
_atom_site_aniso.beta_11_su
CIF
Also known as: _atom_site_aniso_beta_11_su
_atom_site_aniso.beta_12
CIF
Also known as: _atom_site_aniso_beta_12
_atom_site_aniso.beta_12_su
CIF
Also known as: _atom_site_aniso_beta_12_su
_atom_site_aniso.beta_13
CIF
Also known as: _atom_site_aniso_beta_13
_atom_site_aniso.beta_13_su
CIF
Also known as: _atom_site_aniso_beta_13_su
_atom_site_aniso.beta_22
CIF
Also known as: _atom_site_aniso_beta_22
_atom_site_aniso.beta_22_su
CIF
Also known as: _atom_site_aniso_beta_22_su
_atom_site_aniso.beta_23
CIF
Also known as: _atom_site_aniso_beta_23
_atom_site_aniso.beta_23_su
CIF
Also known as: _atom_site_aniso_beta_23_su
_atom_site_aniso.beta_33
CIF
Also known as: _atom_site_aniso_beta_33
_atom_site_aniso.beta_33_su
CIF
Also known as: _atom_site_aniso_beta_33_su
_atom_site_aniso.label
CIF
Anisotropic atomic displacement parameters are usually looped in a separate list. If this is the case, this code must match the _atom_site.label of the associated atom in the atom coordinate list and conform with the same rules described in _atom_site.label.
Also known as: _atom_site_aniso_label, _atom_site_anisotrop.id
_atom_site_aniso.matrix_B
CIF
The symmetric anisotropic atomic displacement matrix B.
_atom_site_aniso.matrix_B_su
CIF
Standard uncertainty of _atom_site_aniso.matrix_B.
_atom_site_aniso.matrix_beta
CIF
The symmetric anisotropic atomic displacement parameter (ADP) matrix, β, which appears in a structure-factor expression.
The contribution of the ADPs to the calculation of the structure factor is given as
T = exp{-1 * Sum[Sum(β^ij^ * h~i~ * h~j~, j=1:3), i=1:3]}
where β^ij^ are the matrix elements and h~m~ are the Miller indices.
The ADP matrix β is related to the ADP matrices U and B as follows:
|a~1~* 0 0 | |t^11^ t^12^ t^13^| |a~1~* 0 0 |
β = C * | 0 a~2~* 0 | * |t^12^ t^22^ t^23^| * | 0 a~2~* 0 |
| 0 0 a~3~*| |t^13^ t^23^ t^33^| | 0 0 a~3~*|
where C is a constant (2 * π^2^ for U and 0.25 for B), a~i~* is the length of the respective reciprocal unit-cell vector, and t represents the individual anisotropic values, U^ij^ or B^ij^.
Also known as: _atom_site.tensor_beta
_atom_site_aniso.matrix_beta_su
CIF
Standard uncertainty of _atom_site_aniso.matrix_beta.
Also known as: _atom_site.tensor_beta_su
_atom_site_aniso.matrix_U
CIF
The symmetric anisotropic atomic displacement matrix U.
_atom_site_aniso.matrix_U_su
CIF
Standard uncertainty of _atom_site_aniso.matrix_U.
_atom_site_aniso.ratio
CIF
The ratio of the maximum to minimum eigenvalues of the atomic displacement parameter matrix. In visual representation, the ratio of major to minor axis lengths of the displacement ellipsoids.
Also known as: _atom_site_aniso_ratio, _atom_site_anisotrop.ratio, _atom_site.aniso_ratio
_atom_site_aniso.symmform
CIF
A symbolic expression that indicates the symmetry-restricted form of the components of the anisotropic displacement parameters of an atom, where the tensor components are ordered as A11, A22, A33, A23, A13, A12.
Also known as: _atom_site_aniso_symmform
Examples:
A11,A22,A33,A23,A13,A12
A11,A11,A11
A11,A22,A33,0,0,0
_atom_site_aniso.type_symbol
CIF
This _atom_type.symbol code links the anisotropic atomic displacement parameters to the atom-type data associated with this site and must match one of the _atom_type.symbol codes in this list.
Also known as: _atom_site_aniso_type_symbol, _atom_site_anisotrop.type_symbol
_atom_site_aniso.U_11
CIF
These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:
T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths
The unique elements of the real symmetric matrix are entered by row.
Also known as: _atom_site_aniso_U_11, _atom_site.aniso_U[1][1], _atom_site_anisotrop.U[1][1]
_atom_site_aniso.U_11_su
CIF
These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
Also known as: _atom_site_aniso_U_11_su, _atom_site.aniso_U[1][1]_esd, _atom_site_anisotrop.U[1][1]_esd
_atom_site_aniso.U_12
CIF
These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:
T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths
The unique elements of the real symmetric matrix are entered by row.
Also known as: _atom_site_aniso_U_12, _atom_site.aniso_U[1][2], _atom_site_anisotrop.U[1][2]
_atom_site_aniso.U_12_su
CIF
These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
Also known as: _atom_site_aniso_U_12_su, _atom_site.aniso_U[1][2]_esd, _atom_site_anisotrop.U[1][2]_esd
_atom_site_aniso.U_13
CIF
These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:
T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths
The unique elements of the real symmetric matrix are entered by row.
Also known as: _atom_site_aniso_U_13, _atom_site.aniso_U[1][3], _atom_site_anisotrop.U[1][3]
_atom_site_aniso.U_13_su
CIF
These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
Also known as: _atom_site_aniso_U_13_su, _atom_site.aniso_U[1][3]_esd, _atom_site_anisotrop.U[1][3]_esd
_atom_site_aniso.U_22
CIF
These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:
T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths
The unique elements of the real symmetric matrix are entered by row.
Also known as: _atom_site_aniso_U_22, _atom_site.aniso_U[2][2], _atom_site_anisotrop.U[2][2]
_atom_site_aniso.U_22_su
CIF
These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
Also known as: _atom_site_aniso_U_22_su, _atom_site.aniso_U[2][2]_esd, _atom_site_anisotrop.U[2][2]_esd
_atom_site_aniso.U_23
CIF
These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:
T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths
The unique elements of the real symmetric matrix are entered by row.
Also known as: _atom_site_aniso_U_23, _atom_site.aniso_U[2][3], _atom_site_anisotrop.U[2][3]
_atom_site_aniso.U_23_su
CIF
These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
Also known as: _atom_site_aniso_U_23_su, _atom_site.aniso_U[2][3]_esd, _atom_site_anisotrop.U[2][3]_esd
_atom_site_aniso.U_33
CIF
These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term:
T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths
The unique elements of the real symmetric matrix are entered by row.
Also known as: _atom_site_aniso_U_33, _atom_site.aniso_U[3][3], _atom_site_anisotrop.U[3][3]
_atom_site_aniso.U_33_su
CIF
These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ). Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
Also known as: _atom_site_aniso_U_33_su, _atom_site.aniso_U[3][3]_esd, _atom_site_anisotrop.U[3][3]_esd
ATOM_SITES
CIF
Data items in the ATOM_SITES category record details common to all atom sites, such as general structure solution strategy and coordinate transformations.
_atom_sites.solution_hydrogens
CIF
Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located.
References:
Oszlányi, G. & Süto, A. (2004). Acta Cryst. A60, 134-141; Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., Miller, R. & Usón, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. Dordrecht: Kluwer Academic Publishers.
Also known as: _atom_sites_solution_hydrogens
_atom_sites.solution_primary
CIF
Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located.
References:
Oszlányi, G. & Süto, A. (2004). Acta Cryst. A60, 134-141; Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., Miller, R. & Usón, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. Dordrecht: Kluwer Academic Publishers.
Also known as: _atom_sites_solution_primary
_atom_sites.solution_secondary
CIF
Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located.
References:
Oszlányi, G. & Süto, A. (2004). Acta Cryst. A60, 134-141; Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., Miller, R. & Usón, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. Dordrecht: Kluwer Academic Publishers.
Also known as: _atom_sites_solution_secondary
_atom_sites.special_details
CIF
Additional information about the atomic coordinates not recorded elsewhere.
Also known as: _atom_sites_special_details
ATOM_SITES_CARTN_TRANSFORM
CIF
The category of data items which describe the matrix elements used to transform fractional coordinates into Cartesian coordinates of all atom sites in a crystal structure.
_atom_sites_Cartn_transform.axes
CIF
A description of the relative alignment of the crystal cell axes to the
Cartesian orthogonal axes as applied in the transformation matrix
_atom_sites_Cartn_transform.matrix.
Also known as: _atom_sites_Cartn_transform_axes, _atom_sites.Cartn_transform_axes
Example:
a parallel to x; b in the plane of x & y
_atom_sites_Cartn_transform.mat_11
CIF
Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.
x' |11 12 13| x | 1 |
( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
Also known as: _atom_sites_Cartn_tran_matrix_11, _atom_sites.Cartn_transf_matrix[1][1]
_atom_sites_Cartn_transform.mat_11_su
CIF
Standard uncertainty of _atom_sites_Cartn_transform.mat_11.
_atom_sites_Cartn_transform.mat_12
CIF
Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.
x' |11 12 13| x | 1 |
( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
Also known as: _atom_sites_Cartn_tran_matrix_12, _atom_sites.Cartn_transf_matrix[1][2]
_atom_sites_Cartn_transform.mat_12_su
CIF
Standard uncertainty of _atom_sites_Cartn_transform.mat_12.
_atom_sites_Cartn_transform.mat_13
CIF
Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.
x' |11 12 13| x | 1 |
( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
Also known as: _atom_sites_Cartn_tran_matrix_13, _atom_sites.Cartn_transf_matrix[1][3]
_atom_sites_Cartn_transform.mat_13_su
CIF
Standard uncertainty of _atom_sites_Cartn_transform.mat_13.
_atom_sites_Cartn_transform.mat_21
CIF
Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.
x' |11 12 13| x | 1 |
( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
Also known as: _atom_sites_Cartn_tran_matrix_21, _atom_sites.Cartn_transf_matrix[2][1]
_atom_sites_Cartn_transform.mat_21_su
CIF
Standard uncertainty of _atom_sites_Cartn_transform.mat_21.
_atom_sites_Cartn_transform.mat_22
CIF
Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.
x' |11 12 13| x | 1 |
( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
Also known as: _atom_sites_Cartn_tran_matrix_22, _atom_sites.Cartn_transf_matrix[2][2]
_atom_sites_Cartn_transform.mat_22_su
CIF
Standard uncertainty of _atom_sites_Cartn_transform.mat_22.
_atom_sites_Cartn_transform.mat_23
CIF
Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.
x' |11 12 13| x | 1 |
( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
Also known as: _atom_sites_Cartn_tran_matrix_23, _atom_sites.Cartn_transf_matrix[2][3]
_atom_sites_Cartn_transform.mat_23_su
CIF
Standard uncertainty of _atom_sites_Cartn_transform.mat_23.
_atom_sites_Cartn_transform.mat_31
CIF
Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.
x' |11 12 13| x | 1 |
( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
Also known as: _atom_sites_Cartn_tran_matrix_31, _atom_sites.Cartn_transf_matrix[3][1]
_atom_sites_Cartn_transform.mat_31_su
CIF
Standard uncertainty of _atom_sites_Cartn_transform.mat_31.
_atom_sites_Cartn_transform.mat_32
CIF
Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.
x' |11 12 13| x | 1 |
( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
Also known as: _atom_sites_Cartn_tran_matrix_32, _atom_sites.Cartn_transf_matrix[3][2]
_atom_sites_Cartn_transform.mat_32_su
CIF
Standard uncertainty of _atom_sites_Cartn_transform.mat_32.
_atom_sites_Cartn_transform.mat_33
CIF
Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.
x' |11 12 13| x | 1 |
( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
Also known as: _atom_sites_Cartn_tran_matrix_33, _atom_sites.Cartn_transf_matrix[3][3]
_atom_sites_Cartn_transform.mat_33_su
CIF
Standard uncertainty of _atom_sites_Cartn_transform.mat_33.
_atom_sites_Cartn_transform.matrix
CIF
Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3 x 1 translation is defined in _atom_sites_Cartn_transform.vector.
x' |11 12 13| x | 1 |
( y' ) Cartesian = mat|21 22 23| * ( y ) fractional + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollett's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b lies in the YZ plane.
Reference: Rollett, J. S. (1965). Computing Methods in Crystallography, p. 22. Oxford: Pergamon Press.
_atom_sites_Cartn_transform.matrix_su
CIF
Standard uncertainty of _atom_sites_Cartn_transform.matrix.
_atom_sites_Cartn_transform.vec_1
CIF
The 3x1 translation that is used with _atom_sites_cartn_transform.matrix to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes.
Also known as: _atom_sites_Cartn_tran_vector_1, _atom_sites.Cartn_transf_vector[1]
_atom_sites_Cartn_transform.vec_1_su
CIF
Standard uncertainty of _atom_sites_Cartn_transform.vec_1.
_atom_sites_Cartn_transform.vec_2
CIF
The 3x1 translation that is used with _atom_sites_cartn_transform.matrix to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes.
Also known as: _atom_sites_Cartn_tran_vector_2, _atom_sites.Cartn_transf_vector[2]
_atom_sites_Cartn_transform.vec_2_su
CIF
Standard uncertainty of _atom_sites_Cartn_transform.vec_2.
_atom_sites_Cartn_transform.vec_3
CIF
The 3x1 translation that is used with _atom_sites_cartn_transform.matrix to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes.
Also known as: _atom_sites_Cartn_tran_vector_3, _atom_sites.Cartn_transf_vector[3]
_atom_sites_Cartn_transform.vec_3_su
CIF
Standard uncertainty of _atom_sites_Cartn_transform.vec_3.
_atom_sites_Cartn_transform.vector
CIF
The 3x1 translation is used with _atom_sites_Cartn_transform.matrix used to transform fractional coordinates to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes.
_atom_sites_Cartn_transform.vector_su
CIF
Standard uncertainty of _atom_sites_Cartn_transform.vector.
ATOM_SITES_FRACT_TRANSFORM
CIF
The category of data items which describe the matrix elements used to transform Cartesian coordinates into fractional coordinates of all atom sites in a crystal structure.
_atom_sites_fract_transform.axes
CIF
Description of the relative alignment of the crystal cell axes to the
Cartesian orthogonal axes as applied in the transformation matrix
_atom_sites_fract_transform.matrix.
Also known as: _atom_sites_fract_transform_axes, _atom_sites.fract_transform_axes
Example:
a parallel to x; b in the plane of x & y
_atom_sites_fract_transform.mat_11
CIF
Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.
x' |11 12 13| x | 1 |
( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
Also known as: _atom_sites_fract_tran_matrix_11, _atom_sites.fract_transf_matrix[1][1]
_atom_sites_fract_transform.mat_11_su
CIF
Standard uncertainty of _atom_sites_fract_transform.mat_11.
_atom_sites_fract_transform.mat_12
CIF
Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.
x' |11 12 13| x | 1 |
( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
Also known as: _atom_sites_fract_tran_matrix_12, _atom_sites.fract_transf_matrix[1][2]
_atom_sites_fract_transform.mat_12_su
CIF
Standard uncertainty of _atom_sites_fract_transform.mat_12.
_atom_sites_fract_transform.mat_13
CIF
Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.
x' |11 12 13| x | 1 |
( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
Also known as: _atom_sites_fract_tran_matrix_13, _atom_sites.fract_transf_matrix[1][3]
_atom_sites_fract_transform.mat_13_su
CIF
Standard uncertainty of _atom_sites_fract_transform.mat_13.
_atom_sites_fract_transform.mat_21
CIF
Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.
x' |11 12 13| x | 1 |
( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
Also known as: _atom_sites_fract_tran_matrix_21, _atom_sites.fract_transf_matrix[2][1]
_atom_sites_fract_transform.mat_21_su
CIF
Standard uncertainty of _atom_sites_fract_transform.mat_21.
_atom_sites_fract_transform.mat_22
CIF
Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.
x' |11 12 13| x | 1 |
( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
Also known as: _atom_sites_fract_tran_matrix_22, _atom_sites.fract_transf_matrix[2][2]
_atom_sites_fract_transform.mat_22_su
CIF
Standard uncertainty of _atom_sites_fract_transform.mat_22.
_atom_sites_fract_transform.mat_23
CIF
Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.
x' |11 12 13| x | 1 |
( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
Also known as: _atom_sites_fract_tran_matrix_23, _atom_sites.fract_transf_matrix[2][3]
_atom_sites_fract_transform.mat_23_su
CIF
Standard uncertainty of _atom_sites_fract_transform.mat_23.
_atom_sites_fract_transform.mat_31
CIF
Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.
x' |11 12 13| x | 1 |
( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
Also known as: _atom_sites_fract_tran_matrix_31, _atom_sites.fract_transf_matrix[3][1]
_atom_sites_fract_transform.mat_31_su
CIF
Standard uncertainty of _atom_sites_fract_transform.mat_31.
_atom_sites_fract_transform.mat_32
CIF
Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.
x' |11 12 13| x | 1 |
( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
Also known as: _atom_sites_fract_tran_matrix_32, _atom_sites.fract_transf_matrix[3][2]
_atom_sites_fract_transform.mat_32_su
CIF
Standard uncertainty of _atom_sites_fract_transform.mat_32.
_atom_sites_fract_transform.mat_33
CIF
Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector.
x' |11 12 13| x | 1 |
( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
Also known as: _atom_sites_fract_tran_matrix_33, _atom_sites.fract_transf_matrix[3][3]
_atom_sites_fract_transform.mat_33_su
CIF
Standard uncertainty of _atom_sites_fract_transform.mat_33.
_atom_sites_fract_transform.matrix
CIF
Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3 x 1 translation is defined in _atom_sites_fract_transform.vector.
x' |11 12 13| x | 1 |
( y' )fractional = mat |21 22 23| * ( y ) Cartesian + vec| 2 | z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b lies in the YZ plane.
Reference: Rollett, J. S. (1965). Computing Methods in Crystallography, p. 22. Oxford: Pergamon Press.
_atom_sites_fract_transform.matrix_su
CIF
Standard uncertainty of _atom_sites_fract_transform.matrix.
_atom_sites_fract_transform.vec_1
CIF
The 3x1 translation that is used with _atom_sites_fract_transform.matrix to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes.
Also known as: _atom_sites_fract_tran_vector_1, _atom_sites.fract_transf_vector[1]
_atom_sites_fract_transform.vec_1_su
CIF
Standard uncertainty of _atom_sites_fract_transform.vec_1.
_atom_sites_fract_transform.vec_2
CIF
The 3x1 translation that is used with _atom_sites_fract_transform.matrix to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes.
Also known as: _atom_sites_fract_tran_vector_2, _atom_sites.fract_transf_vector[2]
_atom_sites_fract_transform.vec_2_su
CIF
Standard uncertainty of _atom_sites_fract_transform.vec_2.
_atom_sites_fract_transform.vec_3
CIF
The 3x1 translation that is used with _atom_sites_fract_transform.matrix to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes.
Also known as: _atom_sites_fract_tran_vector_3, _atom_sites.fract_transf_vector[3]
_atom_sites_fract_transform.vec_3_su
CIF
Standard uncertainty of _atom_sites_fract_transform.vec_3.
_atom_sites_fract_transform.vector
CIF
The 3x1 translation is used with _atom_sites_fract_transform.matrix used to transform Cartesian coordinates to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes.
_atom_sites_fract_transform.vector_su
CIF
Standard uncertainty of _atom_sites_fract_transform.vector.
ATOM_TYPE
CIF
Data items in the ATOM_TYPE category record details about the properties of the atoms that occupy the atom sites.
_atom_type.analytical_mass_percent
CIF
Mass percentage of this atom type derived from chemical analysis.
Also known as: _atom_type_analytical_mass_%, _atom_type.analytical_mass_%
_atom_type.analytical_mass_percent_su
CIF
Standard uncertainty of _atom_type.analytical_mass_percent.
_atom_type.atomic_mass
CIF
Mass of this atom type.
_atom_type.atomic_number
CIF
Atomic number of this atom type.
_atom_type.description
CIF
A description of the atom(s) designated by this atom type. In most cases this will be the element name and oxidation state of a single atom species. For disordered or nonstoichiometric structures it will describe a combination of atom species.
Also known as: _atom_type_description
Examples:
deuterium
0.34Fe+0.66Ni
_atom_type.display_colour
CIF
The display colour assigned to this atom type. Note that the possible colours are enumerated in the DISPLAY_COLOUR list category of items.
_atom_type.electron_count
CIF
Number of electrons in this atom type.
_atom_type.element_symbol
CIF
Element symbol of this atom type. The default value is extracted
from the ion-to-element enumeration_default list using the index
value of _atom_type.symbol.
_atom_type.mass_number
CIF
Mass number of this atom type.
Used to denote a specific isotope. Special value '.' indicates that the element is present in natural isotopic abundance.
_atom_type.number_in_cell
CIF
Total number of atoms of this atom type in the unit cell.
Also known as: _atom_type_number_in_cell
_atom_type.oxidation_number
CIF
Formal oxidation state of this atom type in the structure.
Also known as: _atom_type_oxidation_number
_atom_type.radius_bond
CIF
The effective intra-molecular bonding radius of this atom type.
Also known as: _atom_type_radius_bond
_atom_type.radius_contact
CIF
The effective inter-molecular bonding radius of this atom type.
Also known as: _atom_type_radius_contact
_atom_type.symbol
CIF
The identity of the atom species representing this atom type. Normally this code is the element symbol followed by the charge if there is one. The symbol may be composed of any character except an underline or a blank, with the proviso that digits designate a charge and must be followed by a + or - character.
Use _atom_type.oxidation_number to indicate the oxidation state.
Also known as: _atom_type_symbol
Examples:
Mg
Cu2+
dummy
FeNi
ATOM_TYPE_SCAT
CIF
Data items in the ATOM_TYPE_SCAT category describe atomic scattering information used in crystallographic structure studies.
_atom_type_scat.Cromer_Mann_a1
CIF
The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors.
Ref: International Tables for X-ray Crystallography, Vol. IV
(1974) Table 2.2B
or International Tables for Crystallography, Vol. C
(1991) Tables 6.1.1.4 and 6.1.1.5
Also known as: _atom_type_scat_Cromer_Mann_a1, _atom_type.scat_Cromer_Mann_a1
_atom_type_scat.Cromer_Mann_a2
CIF
The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors.
Ref: International Tables for X-ray Crystallography, Vol. IV
(1974) Table 2.2B
or International Tables for Crystallography, Vol. C
(1991) Tables 6.1.1.4 and 6.1.1.5
Also known as: _atom_type_scat_Cromer_Mann_a2, _atom_type.scat_Cromer_Mann_a2
_atom_type_scat.Cromer_Mann_a3
CIF
The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors.
Ref: International Tables for X-ray Crystallography, Vol. IV
(1974) Table 2.2B
or International Tables for Crystallography, Vol. C
(1991) Tables 6.1.1.4 and 6.1.1.5
Also known as: _atom_type_scat_Cromer_Mann_a3, _atom_type.scat_Cromer_Mann_a3
_atom_type_scat.Cromer_Mann_a4
CIF
The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors.
Ref: International Tables for X-ray Crystallography, Vol. IV
(1974) Table 2.2B
or International Tables for Crystallography, Vol. C
(1991) Tables 6.1.1.4 and 6.1.1.5
Also known as: _atom_type_scat_Cromer_Mann_a4, _atom_type.scat_Cromer_Mann_a4
_atom_type_scat.Cromer_Mann_as
CIF
The set of Cromer-Mann 'a' coefficients for generating X-ray scattering factors: [ a1, a2, a3, a4 ].
See also: _atom_type_scat.Cromer_Mann_bs
_atom_type_scat.Cromer_Mann_c
Reference: International Tables for Crystallography (2004). Vol. C, Table 6.1.1.4.
_atom_type_scat.Cromer_Mann_b1
CIF
The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors.
Ref: International Tables for X-ray Crystallography, Vol. IV
(1974) Table 2.2B
or International Tables for Crystallography, Vol. C
(1991) Tables 6.1.1.4 and 6.1.1.5
Also known as: _atom_type_scat_Cromer_Mann_b1, _atom_type.scat_Cromer_Mann_b1
_atom_type_scat.Cromer_Mann_b2
CIF
The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors.
Ref: International Tables for X-ray Crystallography, Vol. IV
(1974) Table 2.2B
or International Tables for Crystallography, Vol. C
(1991) Tables 6.1.1.4 and 6.1.1.5
Also known as: _atom_type_scat_Cromer_Mann_b2, _atom_type.scat_Cromer_Mann_b2
_atom_type_scat.Cromer_Mann_b3
CIF
The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors.
Ref: International Tables for X-ray Crystallography, Vol. IV
(1974) Table 2.2B
or International Tables for Crystallography, Vol. C
(1991) Tables 6.1.1.4 and 6.1.1.5
Also known as: _atom_type_scat_Cromer_Mann_b3, _atom_type.scat_Cromer_Mann_b3
_atom_type_scat.Cromer_Mann_b4
CIF
The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors.
Ref: International Tables for X-ray Crystallography, Vol. IV
(1974) Table 2.2B
or International Tables for Crystallography, Vol. C
(1991) Tables 6.1.1.4 and 6.1.1.5
Also known as: _atom_type_scat_Cromer_Mann_b4, _atom_type.scat_Cromer_Mann_b4
_atom_type_scat.Cromer_Mann_bs
CIF
The set of Cromer-Mann 'b' coefficients for generating X-ray scattering factors: [ b1, b2, b3, b4 ].
See also: _atom_type_scat.Cromer_Mann_as
_atom_type_scat.Cromer_Mann_c
Reference: International Tables for Crystallography (2004). Vol. C, Table 6.1.1.4.
_atom_type_scat.Cromer_Mann_c
CIF
The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors.
Ref: International Tables for X-ray Crystallography, Vol. IV
(1974) Table 2.2B
or International Tables for Crystallography, Vol. C
(1991) Tables 6.1.1.4 and 6.1.1.5
Also known as: _atom_type_scat_Cromer_Mann_c, _atom_type.scat_Cromer_Mann_c
_atom_type_scat.dispersion
CIF
The anomalous dispersion scattering factor in its complex form
for this atom type and radiation by _diffrn_radiation_wavelength.value.
_atom_type_scat.dispersion_imag
CIF
The imaginary component of the anomalous-dispersion scattering factor
for this atom type and the radiation specified by
_diffrn_radiation_wavelength.value.
Also known as: _atom_type_scat_dispersion_imag, _atom_type.scat_dispersion_imag
_atom_type_scat.dispersion_imag_Cu
CIF
The imaginary component of the anomalous-dispersion scattering factor for this atom type and Cu Kα radiation.
_atom_type_scat.dispersion_imag_Mo
CIF
The imaginary component of the anomalous-dispersion scattering factor for this atom type and Mo Kα radiation.
_atom_type_scat.dispersion_real
CIF
The real component of the anomalous-dispersion scattering factor
for this atom type and the radiation specified by
_diffrn_radiation_wavelength.value.
Also known as: _atom_type_scat_dispersion_real, _atom_type.scat_dispersion_real
_atom_type_scat.dispersion_real_Cu
CIF
The real component of the anomalous-dispersion scattering factor for this atom type and Cu Kα radiation.
_atom_type_scat.dispersion_real_Mo
CIF
The real component of the anomalous-dispersion scattering factor for this atom type and Mo Kα radiation.
_atom_type_scat.dispersion_source
CIF
Reference to the source of real and imaginary dispersion corrections for scattering factors used for this atom type.
Also known as: _atom_type_scat_dispersion_source, _atom_type.scat_dispersion_source
Example:
International Tables Vol. IV Table 2.3.1
_atom_type_scat.exponential_polynomial_coefs
CIF
The set of polynomial coefficients for generating X-ray scattering factors: [ a_0, a_1, ... , a_N ].
f(s; Z) = exp[Sum(a~i~ * s^i^), i=0:N]
where s = (sin θ)/λ, θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms.
Reference: Thorkildsen, G. (2023). Acta Cryst. A79, 318--330.
_atom_type_scat.exponential_polynomial_coefs_su
CIF
Standard uncertainty of _atom_type_scat.exponential_polynomial_coefs.
_atom_type_scat.exponential_polynomial_lower_limit
CIF
The inclusive lower limit of s for which the corresponding exponential polynomial coefficients are valid.
See _atom_type_scat.exponential_polynomial_coefs.
_atom_type_scat.exponential_polynomial_upper_limit
CIF
The exclusive upper limit of s for which the corresponding exponential polynomial coefficients are valid.
See _atom_type_scat.exponential_polynomial_coefs.
_atom_type_scat.Gaussian_as
CIF
The set of Gaussian scalar coefficients for generating X-ray scattering factors: [ a_1, a_2, ... , a_N ].
f(s; Z) = c + Sum[a~i~ * exp(-b~i~ * s^2^), i=1:N]
where s = sin(θ)/λ, θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms.
See also: _atom_type_scat.Gaussian_bs
_atom_type_scat.Gaussian_c
Reference: Thorkildsen, G. (2023). Acta Cryst. A79, 318--330.
_atom_type_scat.Gaussian_as_su
CIF
Standard uncertainty of _atom_type_scat.Gaussian_as.
_atom_type_scat.Gaussian_bs
CIF
The set of Gaussian exponent coefficients for generating X-ray scattering factors: [ b_1, b_2, ... , b_N ].
f(s; Z) = c + Sum[a~i~ * exp(-b~i~ * s^2^), i=1:N]
where s = sin(θ)/λ, θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms.
See also: _atom_type_scat.Gaussian_as
_atom_type_scat.Gaussian_c
_atom_type_scat.Gaussian_bs_su
CIF
Standard uncertainty of _atom_type_scat.Gaussian_bs.
_atom_type_scat.Gaussian_c
CIF
The Gaussian constant coefficient for generating X-ray scattering factors: c.
f(s; Z) = c + Sum[a~i~ * exp(-b~i~ * s^2^), i=1:N]
where s = sin(θ)/λ, θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms.
See also: _atom_type_scat.gaussian_as
_atom_type_scat.gaussian_bs
_atom_type_scat.Gaussian_c_su
CIF
Standard uncertainty of _atom_type_scat.Gaussian_c.
_atom_type_scat.Gaussian_lower_limit
CIF
The inclusive lower limit of s for which the corresponding Gaussian coefficients are valid.
See also: _atom_type_scat.Gaussian_as
_atom_type_scat.Gaussian_bs _atom_type_scat.Gaussian_c
_atom_type_scat.Gaussian_upper_limit
CIF
The exclusive upper limit of s for which the corresponding Gaussian coefficients are valid.
See also: _atom_type_scat.Gaussian_as
_atom_type_scat.Gaussian_bs _atom_type_scat.Gaussian_c
_atom_type_scat.hi_ang_Fox_c0
CIF
The set of data items used to define Fox et al. coefficients
for generation of high angle (s >2.0) X-ray scattering factors.
Ref: International Tables for Crystallography, Vol. C
(1991) Table 6.1.1.5
_atom_type_scat.hi_ang_Fox_c1
CIF
The set of data items used to define Fox et al. coefficients
for generation of high angle (s >2.0) X-ray scattering factors.
Ref: International Tables for Crystallography, Vol. C
(1991) Table 6.1.1.5
_atom_type_scat.hi_ang_Fox_c2
CIF
The set of data items used to define Fox et al. coefficients
for generation of high angle (s >2.0) X-ray scattering factors.
Ref: International Tables for Crystallography, Vol. C
(1991) Table 6.1.1.5
_atom_type_scat.hi_ang_Fox_c3
CIF
The set of data items used to define Fox et al. coefficients
for generation of high angle (s >2.0) X-ray scattering factors.
Ref: International Tables for Crystallography, Vol. C
(1991) Table 6.1.1.5
_atom_type_scat.hi_ang_Fox_coefs
CIF
The set of Fox et al. coefficients for generating high-angle X-ray scattering factors: [ c0, c1, c2, c3 ]
Reference: International Tables for Crystallography (2004).
Vol. C, Table 6.1.1.5.
Also known as: _atom_type_scat.hi_ang_Fox_coeffs
_atom_type_scat.inv_Mott_Bethe_as
CIF
The set of Gaussian scalar coefficients for use in the inverse Mott-Bethe relationship for generating X-ray scattering factors: [ a_1, a_2, ... , a_N ].
f(s; Z~0~) =
Z~0~ - 8π^2^ * r~B~ * s^2^ * {c + Sum[ a~i~ * exp(-b~i~ * s^2^), i=1:N]}
where s = sin(θ)/λ, r~B~ is the Bohr radius, and Z~0~ is the number of electrons for the atom or ion. θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms.
See also: _atom_type_scat.inv_mott_bethe_bs
_atom_type_scat.inv_mott_bethe_c
References: Thorkildsen, G. (2023). Acta Cryst. A79, 318--330. Thorkildsen, G. (2024). Acta Cryst. A80, 129--136. Mott, N. F. & Bragg, W. L. (1930). Proc. R. Soc. Lond. Ser. A, 127, 658--665. Bethe, H. (1930). Ann. Phys. 397, 325--400.
_atom_type_scat.inv_Mott_Bethe_as_su
CIF
Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_as.
_atom_type_scat.inv_Mott_Bethe_bs
CIF
The set of Gaussian exponent coefficients for use in the inverse Mott-Bethe relationship for generating X-ray scattering factors: [ b_1, b_2, ... , b_N ].
f(s; Z~0~) =
Z~0~ - 8π^2^ * r~B~ * s^2^ * {c + Sum[ a~i~ * exp(-b~i~ * s^2^), i=1:N]}
where s = sin(θ)/λ, r~B~ is the Bohr radius, and Z~0~ is the number of electrons for the atom or ion. θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms.
See also: _atom_type_scat.inv_mott_bethe_as
_atom_type_scat.inv_mott_bethe_c
References: Thorkildsen, G. (2023). Acta Cryst. A79, 318-330. Thorkildsen, G. (2024). Acta Cryst. A80, 129-136. Mott, N. F. & Bragg, W. L. (1930). Proc. R. Soc. Lond. Ser. A, 127, 658-665. Bethe, H. (1930). Ann. Phys. 397, 325-400.
_atom_type_scat.inv_Mott_Bethe_bs_su
CIF
Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_bs.
_atom_type_scat.inv_Mott_Bethe_c
CIF
The set of Gaussian constant coefficient for use in the inverse Mott-Bethe relationship for generating X-ray scattering factors: c.
f(s; Z~0~) =
Z~0~ - 8π^2^ * r~B~ * s^2^ * {c + Sum[ a~i~ * exp(-b~i~ * s^2^), i=1:N]}
where s = sin(θ)/λ, r~B~ is the Bohr radius, and Z~0~ is the number of electrons for the atom or ion. θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms.
See also: _atom_type_scat.inv_mott_bethe_as
_atom_type_scat.inv_mott_bethe_bs
References: Thorkildsen, G. (2023). Acta Cryst. A79, 318-330. Thorkildsen, G. (2024). Acta Cryst. A80, 129-136. Mott, N. F. & Bragg, W. L. (1930). Proc. R. Soc. Lond. Ser. A, 127, 658-665. Bethe, H. (1930). Ann. Phys. 397, 325-400.
_atom_type_scat.inv_Mott_Bethe_c_su
CIF
Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_c.
_atom_type_scat.inv_Mott_Bethe_lower_limit
CIF
The inclusive lower limit of s for which the corresponding Gaussian coefficients are valid.
See also: _atom_type_scat.inv_mott_bethe_as
_atom_type_scat.inv_mott_bethe_bs _atom_type_scat.inv_mott_bethe_c
_atom_type_scat.inv_Mott_Bethe_upper_limit
CIF
The exclusive upper limit of s for which the corresponding Gaussian coefficients are valid.
See also: _atom_type_scat.inv_mott_bethe_as
_atom_type_scat.inv_mott_bethe_bs _atom_type_scat.inv_mott_bethe_c
_atom_type_scat.length_neutron
CIF
The bound coherent scattering length for the atom type at the isotopic composition used for the diffraction experiment.
Also known as: _atom_type_scat_length_neutron, _atom_type.scat_length_neutron
_atom_type_scat.source
CIF
Reference to the source of scattering factors or scattering lengths used for this atom type.
Also known as: _atom_type_scat_source, _atom_type.scat_source
Example:
International Tables Vol. IV Table 2.4.6B
_atom_type_scat.symbol
CIF
The identity of the atom species representing this atom type.
See _atom_type.symbol for further details.
Also known as: _atom_type_scat_symbol
_atom_type_scat.versus_stol_list
CIF
**DEPRECATED**
Data items from the ATOM_SCAT_VERSUS_STOL category should be used instead of this item.
A table of scattering factors as a function of (sin θ)/λ (sin theta over lambda, stol). This table should be well commented to indicate the items present. Regularly formatted lists are strongly recommended.
Also known as: _atom_type_scat_versus_stol_list, _atom_type.scat_versus_stol_list
REFINE
CIF
Data items in the REFINE category record details about the refinement of the structural model.
_refine.diffraction_theory
CIF
A code describing the approach to the calculation of the diffracted intensities. In the kinematical approximation, interactions of diffracted waves with matter are neglected, and integrated intensities of the Bragg reflections are proportional to the square of the modulus of the structure factor. In the dynamical calculation, interactions between diffracted waves are taken into account, and the proportionality of the intensities and the structure factors is not preserved.
_refine.diffraction_theory_details
CIF
Details needed to characterize the approach to the calculation of the diffracted intensities, such as a description of the parameters that were refined dynamically.
_refine.special_details
CIF
Details of the refinement not specified by other data items.
Also known as: _refine_special_details, _refine.details
REFINE_DIFF
CIF
Data items in the REFINE_DIFF category specify the scattering density limits in a difference Fourier map after the structure has been refined. The RMS value is with respect to the arithmetic mean density, and is derived from summations over each grid point in the asymmetric unit of the cell.
_refine_diff.density_max
CIF
The maximum density value in a difference Fourier map.
Also known as: _refine_diff_density_max, _refine.diff_density_max
_refine_diff.density_max_su
CIF
Standard uncertainty of _refine_diff.density_max.
Also known as: _refine_diff_density_max_su, _refine.diff_density_max_esd
_refine_diff.density_min
CIF
The minimum density value in a difference Fourier map.
Also known as: _refine_diff_density_min, _refine.diff_density_min
_refine_diff.density_min_su
CIF
Standard uncertainty of _refine_diff.density_min.
Also known as: _refine_diff_density_min_su, _refine.diff_density_min_esd
_refine_diff.density_RMS
CIF
The root mean square density value in a difference Fourier map. This value is measured with respect to the arithmetic mean density and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of *_min and *_max values, and also for defining suitable contour levels.
Also known as: _refine_diff_density_RMS, _refine.diff_density_RMS
_refine_diff.density_RMS_su
CIF
Standard uncertainty of _refine_diff.density_RMS.
Also known as: _refine_diff_density_RMS_su, _refine.diff_density_RMS_esd
_refine_diff.potential_max
CIF
The maximum electrostatic potential value in a difference Fourier map.
_refine_diff.potential_max_su
CIF
Standard uncertainty of _refine_diff.potential_max.
_refine_diff.potential_min
CIF
The minimum electrostatic potential value in a difference Fourier map.
_refine_diff.potential_min_su
CIF
Standard uncertainty of _refine_diff.potential_min.
_refine_diff.potential_RMS
CIF
The root mean square electrostatic potential value in a difference Fourier map. This value is measured with respect to the arithmetic mean potential and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of *_min and *_max values, and also for defining suitable contour levels.
_refine_diff.potential_RMS_su
CIF
Standard uncertainty of _refine_diff.potential_RMS.
REFINE_LS
CIF
Data items in the REFINE_LS category are used to provide information about the refinement of the structural model.
_refine_ls.abs_structure_details
CIF
Details of the absolute structure and how it was determined.
Also known as: _refine_ls_abs_structure_details, _refine.ls_abs_structure_details
_refine_ls.abs_structure_Flack
CIF
The measure of absolute structure as defined by Flack (1983). For centrosymmetric structures, the only permitted value, if the data item is present, is 'inapplicable', represented by '.' . For noncentrosymmetric structures, the value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a standard uncertainty u must be supplied. The _enumeration.range of 0.0:1.0 is correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u).
Reference: Flack, H. D. (1983). Acta Cryst. A39, 876-881.
Also known as: _refine_ls_abs_structure_Flack, _refine.ls_abs_structure_Flack
_refine_ls.abs_structure_Flack_su
CIF
Standard uncertainty of _refine_ls.abs_structure_Flack.
Also known as: _refine_ls_abs_structure_Flack_su, _refine.ls_abs_structure_Flack_esd
_refine_ls.abs_structure_Rogers
CIF
The measure of absolute structure as defined by Rogers (1981). The value must lie in the 99.97% Gaussian confidence interval -1 -3u =< η =< 1 + 3u and a standard uncertainty u must be supplied. The _enumeration.range of -1.0:1.0 is correctly interpreted as meaning (-1.0 - 3u) =< η =< (1.0 + 3u).
Reference: Rogers, D. (1981). Acta Cryst. A37, 734-741.
Also known as: _refine_ls_abs_structure_Rogers, _refine.ls_abs_structure_Rogers
_refine_ls.abs_structure_Rogers_su
CIF
Standard uncertainty of _refine_ls.abs_structure_Rogers.
Also known as: _refine_ls_abs_structure_Rogers_su, _refine.ls_abs_structure_Rogers_esd
_refine_ls.abs_structure_z-score
CIF
The z-score is a measure of confidence in an absolute structure
determination as described by Klar et al. (2023), based on the
method of Le Page et al. (1990). For centrosymmetric structures,
the only permitted value, if the data item is present, is
'inapplicable', represented by '.' . Details on how the
reported z-score value was calculated (for example if it is
a noise-adjusted value or raw value) should be provided in
_refine_ls.abs_structure_details.
References:
Klar, P. B. et al. (2023). Nature Chem. 15, 848-855. https://www.doi.org/10.1038/s41557-023-01186-1 Le Page, Y., Gabe, E. J. & Gainsford, G. J. (1990). J. Appl. Cryst. 23, 406-411. https://doi.org/10.1107/S0021889890005775
_refine_ls.d_res_high
CIF
Highest resolution for the reflections used in refinement. This corresponds to the smallest interplanar spacing (d value).
Also known as: _refine_ls_d_res_high, _refine.ls_d_res_high
_refine_ls.d_res_low
CIF
Lowest resolution for the reflections used in refinement. This corresponds to the largest interplanar spacing (d value).
Also known as: _refine_ls_d_res_low, _refine.ls_d_res_low
_refine_ls.extinction_coef
CIF
The extinction coefficient used to calculate the correction factor applied to the structure-factor data. The nature of the extinction coefficient is given in the definitions of _refine_ls.extinction_expression and _refine_ls.extinction_method. For the 'Zachariasen' method it is the r* value; for the 'Becker-Coppens type 1 isotropic' method it is the 'g' value. For 'Becker-Coppens type 2 isotropic' corrections it is the 'rho' value. Note that the magnitude of these values is usually of the order of 10000.
References:
Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-147, 148-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665.
Also known as: _refine_ls_extinction_coef, _refine.ls_extinction_coef
Example:
3472(52)
_refine_ls.extinction_coef_su
CIF
Standard uncertainty of _refine_ls.extinction_coef.
Also known as: _refine_ls_extinction_coef_su, _refine.ls_extinction_coef_esd
_refine_ls.extinction_expression
CIF
A description of or reference to the extinction-correction equation
used to apply the data item _refine_ls.extinction_coef. This
information should be sufficient to reproduce the extinction-correction
factors applied to the structure factors.
Also known as: _refine_ls_extinction_expression, _refine.ls_extinction_expression
Example:
Larson approach
_refine_ls.extinction_method
CIF
A description of the extinction correction method applied with the
data item _refine_ls.extinction_coef. This description should
include information about the correction method, either 'Becker-
Coppens' or 'Zachariasen'. The latter is sometimes referred to as
the 'Larson' method even though it employs Zachariasen's formula.
The Becker-Coppens procedure is referred to as 'type 1' when correcting secondary extinction dominated by the mosaic spread; as 'type 2' when secondary extinction is dominated by particle size and includes a primary extinction component; and as 'mixed' when there are types 1 and 2.
For the Becker-Coppens method it is also necessary to set the mosaic distribution as either 'Gaussian' or 'Lorentzian'; and the nature of the extinction as 'isotropic' or 'anisotropic'. Note that if either the 'mixed' or 'anisotropic' corrections are applied the multiple coefficients cannot be contained in the _refine_ls.extinction_coef and must be listed in _refine.special_details.
References:
Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665.
Also known as: _refine_ls_extinction_method, _refine.ls_extinction_method
Examples:
Zachariasen
B-C type 2 Gaussian isotropic
_refine_ls.F_calc_details
CIF
Details concerning the evaluation of the structure factors
using the expression given in _refine_ls.F_calc_formula.
Also known as: _refine_ls_F_calc_details
Examples:
Gaussian integration using 16 points
Bessel functions expansion up to 5th order. Estimated
accuracy of Bessel function better than 0.001 electrons
_refine_ls.F_calc_formula
CIF
Analytical expression used to calculate the structure factors.
Also known as: _refine_ls_F_calc_formula
_refine_ls.F_calc_precision
CIF
Estimate of the precision resulting from the numerical approximations made during the evaluation of the structure factors using the expression _refine_ls.F_calc_formula following the method outlined in _refine_ls.F_calc_details.
Also known as: _refine_ls_F_calc_precision
_refine_ls.F_calc_precision_su
CIF
Standard uncertainty of _refine_ls.F_calc_precision.
_refine_ls.goodness_of_fit_all
CIF
The least-squares goodness-of-fit parameter S for all reflections after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement.
{ sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^
S = { ------------------------------------ }
{ Nref - Nparam }
Y(meas) = the measured coefficients
(see _refine_ls.structure_factor_coef)
Y(calc) = the calculated coefficients
(see _refine_ls.structure_factor_coef)
w = the least-squares reflection weight
[1/(u^2^), where u = the standard uncertainty]
Nref = the number of reflections used in the refinement
Nparam = the number of refined parameters
and the sum is taken over the specified reflections.
Also known as: _refine_ls_goodness_of_fit_all, _refine.ls_goodness_of_fit_all
_refine_ls.goodness_of_fit_all_su
CIF
Standard uncertainty of _refine_ls.goodness_of_fit_all.
Also known as: _refine_ls_goodness_of_fit_all_su, _refine.ls_goodness_of_fit_all_esd
_refine_ls.goodness_of_fit_gt
CIF
The least-squares goodness-of-fit parameter S for significantly
intense reflections (i.e. 'observed' reflections with values
greater than the threshold set in _reflns.threshold_expression)
after the final cycle of refinement. Ideally, account should be taken of
parameters restrained in the least-squares refinement.
{ sum { w [ Y(meas_gt) - Y(calc) ]^2^ } }^1/2^
S = { --------------------------------------- }
{ Nref - Nparam }
Y(meas_gt) = the 'observed' coefficients
(see _refine_ls.structure_factor_coef)
Y(calc) = the calculated coefficients
(see _refine_ls.structure_factor_coef)
w = the least-squares reflection weight
[1/(u^2^), where u = the standard uncertainty]
Nref = the number of reflections used in the refinement
Nparam = the number of refined parameters
and the sum is taken over the specified reflections.
Also known as: _refine_ls_goodness_of_fit_gt, _refine_ls_goodness_of_fit_obs, _refine.ls_goodness_of_fit_obs, _refine.ls_goodness_of_fit_gt
_refine_ls.goodness_of_fit_gt_su
CIF
Standard uncertainty of _refine_ls.goodness_of_fit_gt.
Also known as: _refine_ls_goodness_of_fit_gt_su, _refine.ls_goodness_of_fit_gt_esd, _refine.ls_goodness_of_fit_obs_esd
_refine_ls.goodness_of_fit_ref
CIF
The least-squares goodness-of-fit parameter S for those reflections included in the final cycle of refinement. Account should be taken of restrained parameters.
{ sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^
S = { ------------------------------------ }
{ Nref - Nparam }
Y(meas) = the measured coefficients
(see _refine_ls.structure_factor_coef)
Y(calc) = the calculated coefficients
(see _refine_ls.structure_factor_coef)
w = the least-squares reflection weight
[1/(u^2^), where u = the standard uncertainty]
Nref = the number of reflections used in the refinement
Nparam = the number of refined parameters
and the sum is taken over the specified reflections.
Also known as: _refine_ls_goodness_of_fit_ref, _refine.ls_goodness_of_fit_ref
_refine_ls.goodness_of_fit_ref_su
CIF
Standard uncertainty of _refine_ls.goodness_of_fit_ref.
_refine_ls.hydrogen_treatment
CIF
Code identifying how hydrogen atoms were treated in the refinement.
Also known as: _refine_ls_hydrogen_treatment, _refine.ls_hydrogen_treatment
_refine_ls.matrix_type
CIF
Code identifying the matrix type used for least-squares derivatives.
Also known as: _refine_ls_matrix_type, _refine.ls_matrix_type
_refine_ls.number_constraints
CIF
The number of constrained (non-refined or dependent) parameters in the least-squares process. These may be due to symmetry or any other constraint process (e.g. rigid-body refinement). See also _atom_site.constraints and _atom_site.refinement_flags_*. A general description of constraints may appear in _refine.special_details.
Also known as: _refine_ls_number_constraints, _refine.ls_number_constraints
_refine_ls.number_parameters
CIF
The number of parameters refined in the least-squares process. If possible this number should include the restrained parameters. The restrained parameters are distinct from the constrained parameters (where one or more parameters are linearly dependent on the refined value of another). Least-squares restraints often depend on geometry or energy considerations and this makes their direct contribution to this number, and to the goodness-of-fit calculation, difficult to assess.
Also known as: _refine_ls_number_parameters, _refine.ls_number_parameters
_refine_ls.number_reflns
CIF
The number of unique reflections used in the least-squares refinement.
Also known as: _refine_ls_number_reflns, _refine.ls_number_reflns_all
_refine_ls.number_reflns_gt
CIF
The number of reflections that satisfy the resolution limits established by _refine_ls.d_res_high and _refine_ls.d_res_low and the observation limit established by _reflns.threshold_expression.
Also known as: _refine_ls_number_reflns_gt, _refine.ls_number_reflns_obs
_refine_ls.number_restraints
CIF
The number of restrained parameters in the least-squares refinement. These parameters are not directly dependent on another refined parameter. Often restrained parameters involve geometry or energy dependencies. See also _atom_site.constraints and _atom_site.refinement_flags_*. A description of refinement constraints may appear in _refine.special_details.
Also known as: _refine_ls_number_restraints, _refine.ls_number_restraints
_refine_ls.R_factor_all
CIF
Residual factor for all reflections satisfying the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is the conventional R factor. See also wR factor definitions.
sum | F(meas) - F(calc) |
R = ------------------------
sum | F(meas) |
F(meas) = the measured structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections.
Also known as: _refine_ls_R_factor_all, _refine.ls_R_factor_all
_refine_ls.R_factor_gt
CIF
Residual factor for the reflections judged significantly intense (see _reflns.number_gt and _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is the conventional R factor.
sum | F(meas_gt) - F(calc) |
R = -----------------------------
sum | F(meas_gt) |
F(meas_gt) = the 'observed' structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections.
Also known as: _refine_ls_R_factor_obs, _refine_ls_R_factor_gt, _refine.ls_R_factor_obs, _refine.ls_R_factor_gt
_refine_ls.R_Fsqd_factor
CIF
Residual factor R(Fsqd), calculated on the squared amplitudes of the measured and calculated structure factors, for significantly intense reflections (satisfying _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low.
sum | F(meas_gt)^2^ - F(calc)^2^ |
R(Fsqd) = ------------------------------------
sum F(meas_gt)^2^
F(meas_gt)^2^ = squares of the 'observed' structure-factor
amplitudes
F(calc)^2^ = squares of the calculated structure-factor
amplitudes
and the sum is taken over the specified reflections.
Also known as: _refine_ls_R_Fsqd_factor, _refine.ls_R_Fsqd_factor_obs
_refine_ls.R_I_factor
CIF
Residual factor R(I) for significantly intense reflections (satisfying
_reflns.threshold_expression) and included in the refinement. This is
most often calculated in Rietveld refinements of powder data, where it
is referred to as R~B~ or R~Bragg~.
sum | I(meas_gt) - I(calc) |
R(I) = -----------------------------
sum | I(meas_gt) |
I(meas_gt) = the net 'observed' intensities I(calc) = the net calculated intensities and the sum is taken over the specified reflections.
Also known as: _refine_ls_R_I_factor, _refine.ls_R_I_factor_obs
_refine_ls.restrained_S_all
CIF
The least-squares goodness-of-fit parameter S' for all reflections after
the final cycle of least-squares refinement. This parameter explicitly
includes the restraints applied in the least-squares process. See also
the _refine_ls.goodness_of_fit_all definition.
{sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^
{ + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } }
S' = { -------------------------------------------------- }
{ N~ref~ + N~restr~ - N~param~ }
Y(meas) = the measured coefficients
(see _refine_ls.structure_factor_coef)
Y(calc) = the calculated coefficients
(see _refine_ls.structure_factor_coef)
w = the least-squares reflection weight
[1/square of standard uncertainty]
P(calc) = the calculated restraint values
P(targ) = the target restraint values
w~r~ = the restraint weight
N~ref~ = the number of reflections used in the refinement
(see _refine_ls.number_reflns)
N~restr~ = the number of restraints
(see _refine_ls.number_restraints)
N~param~ = the number of refined parameters
(see _refine_ls.number_parameters)
sum is taken over the specified reflections
sum~r~ is taken over the restraints.
Also known as: _refine_ls_restrained_S_all, _refine.ls_restrained_S_all
_refine_ls.restrained_S_all_su
CIF
Standard uncertainty of _refine_ls.restrained_S_all.
_refine_ls.restrained_S_gt
CIF
The least-squares goodness-of-fit parameter S' for significantly intense reflections (satisfying _reflns.threshold_expression) after the final cycle of least-squares refinement. This parameter explicitly includes the restraints applied. The expression for S' is given in _refine_ls.restrained_S_all.
{sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^
{ + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } }
S' = { -------------------------------------------------- }
{ N~ref~ + N~restr~ - N~param~ }
Y(meas) = the 'observed' coefficients
(see _refine_ls.structure_factor_coef)
Y(calc) = the calculated coefficients
(see _refine_ls.structure_factor_coef)
w = the least-squares reflection weight
[1/square of standard uncertainty]
P(calc) = the calculated restraint values
P(targ) = the target restraint values
w~r~ = the restraint weight
N~ref~ = the number of reflections used in the refinement
(see _refine_ls.number_reflns)
N~restr~ = the number of restraints
(see _refine_ls.number_restraints)
N~param~ = the number of refined parameters
(see _refine_ls.number_parameters)
sum is taken over the specified reflections
sum~r~ is taken over the restraints.
Also known as: _refine_ls_restrained_S_obs, _refine_ls_restrained_S_gt, _refine.ls_restrained_S_obs
_refine_ls.restrained_S_gt_su
CIF
Standard uncertainty of _refine_ls.restrained_S_gt.
_refine_ls.sample_shape_details
CIF
Additional details describing the sample thickness when calculated
during dynamical refinement where this cannot be defined completely by
the formula given in _refine_ls.sample_shape_expression.
Reference: Palatinus, L., Petříček, V. & Corrêa, C. A. (2015). Acta
Cryst. A71, 235-244.
_refine_ls.sample_shape_expression
CIF
Formula for the sample thickness distribution when the sample thickness is considered during dynamical refinement.
Reference: Palatinus, L., Petříček, V. & Corrêa, C. A. (2015). Acta
Cryst. A71, 235-244.
Example:
F(𝜏) = 1 - ( 1 - 𝜏^2^)^1/2^
_refine_ls.sample_thickness
CIF
The refined sample thickness as determined by dynamical refinement.
Reference: Palatinus, L., Petříček, V. & Corrêa, C. A. (2015). Acta
Cryst. A71, 235-244.
Example:
35(2)
_refine_ls.sample_thickness_su
CIF
Standard uncertainty of _refine_ls.sample_thickness.
_refine_ls.shift_over_su_max
CIF
The largest ratio of the final least-squares parameter shift to the final standard uncertainty (s.u., formerly described as estimated standard deviation, e.s.d.).
Also known as: _refine_ls_shift_over_su_max, _refine.ls_shift_over_esd_max, _refine.ls_shift_over_su_max, _refine_ls_shift/su_max, _refine_ls_shift/esd_max
_refine_ls.shift_over_su_max_lt
CIF
Upper limit for the largest ratio of the final least-squares parameter shift divided by the final standard uncertainty. This item is used when the largest value of the shift divided by the final standard uncertainty is too small to measure.
Also known as: _refine_ls_shift/su_max_lt, _refine.ls_shift_over_su_max_lt
_refine_ls.shift_over_su_mean
CIF
The average ratio of the final least-squares parameter shift to the final standard uncertainty (s.u., formerly described as estimated standard deviation, e.s.d.).
Also known as: _refine_ls_shift_over_su_mean, _refine.ls_shift_over_esd_mean, _refine.ls_shift_over_su_mean, _refine_ls_shift/su_mean, _refine_ls_shift/esd_mean
_refine_ls.shift_over_su_mean_lt
CIF
Upper limit for the average ratio of the final least-squares parameter shift divided by the final standard uncertainty. This item is used when the average value of the shift divided by the final standard uncertainty is too small to measure.
Also known as: _refine_ls_shift/su_mean_lt, _refine.ls_shift_over_su_mean_lt
_refine_ls.structure_factor_coef
CIF
Structure-factor coefficient used in the least-squares process.
Also known as: _refine_ls_structure_factor_coef, _refine.ls_structure_factor_coef
_refine_ls.weighting_details
CIF
Description of special aspects of the weighting scheme used in the
least-squares refinement. Used to describe the weighting when the
value of _refine_ls.weighting_scheme is specified as 'calc'.
Also known as: _refine_ls_weighting_details, _refine.ls_weighting_details
Example:
Sigdel model of Konnert-Hendrickson:
Sigdel = Afsig + Bfsig*(sin(θ)/λ - 1/6)
Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement.
Afsig = 16.0, Bfsig = 60.0 at the end of refinement.
_refine_ls.weighting_scheme
CIF
General description of the weighting scheme used in the least-squares refinement. An enumerated code should be contained in this description.
Also known as: _refine_ls_weighting_scheme, _refine.ls_weighting_scheme
_refine_ls.wR_factor_all
CIF
Weighted residual factors for all reflections satisfying the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. See also the _refine_ls.R_factor_all definition.
( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^
wR = ( ------------------------------ )
( sum w Y(meas)^2^ )
Y(meas) = the measured amplitude _refine_ls.structure_factor_coef Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections.
Also known as: _refine_ls_wR_factor_all, _refine.ls_wR_factor_all
_refine_ls.wR_factor_gt
CIF
Weighted residual factors for significantly intense reflections (satisfying _reflns.threshold_expression) included in the refinement. The reflections must also satisfy the resolution limits established by _refine_ls.d_res_high and _refine_ls.d_res_low.
( sum w [ Y(meas_gt) - Y(calc) ]^2^ )^1/2^
wR = ( ---------------------------------- )
( sum w Y(meas_gt)^2^ )
Y(meas_gt) = the 'observed' amplitude _refine_ls.structure_factor_coef Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections.
Also known as: _refine_ls_wR_factor_obs, _refine.ls_wR_factor_obs, _refine_ls_wR_factor_gt
_refine_ls.wR_factor_ref
CIF
Weighted residual factors for reflections included in the refinement which satisfy the limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low.
( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^
wR = ( ------------------------------ )
( sum w Y(meas)^2^ )
Y(meas) = the measured amplitude _refine_ls.structure_factor_coef Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections.
Also known as: _refine_ls_wR_factor_ref
REFINE_LS_CLASS
CIF
Data items in the REFINE_LS_CLASS category record details (for each reflection class separately) about the reflections used for the structure refinement.
_refine_ls_class.code
CIF
Code identifying a certain reflection class.
Also known as: _refine_ls_class_code
Examples:
1
m1
s2
_refine_ls_class.d_res_high
CIF
Highest resolution for the reflections in this class. This corresponds to the smallest interplanar spacing (d value).
Also known as: _refine_ls_class_d_res_high
_refine_ls_class.d_res_low
CIF
Lowest resolution for the reflections in this class. This corresponds to the largest interplanar spacing (d value).
Also known as: _refine_ls_class_d_res_low
_refine_ls_class.R_factor_all
CIF
Residual factor for reflections in this class included in the
refinement. See the _refine_ls.R_factor_all definition for details.
Also known as: _refine_ls_class_R_factor_all
_refine_ls_class.R_factor_gt
CIF
Residual factor for the reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in the refinement. See the _refine_ls.R_factor_gt definition for details.
Also known as: _refine_ls_class_R_factor_gt, _refine_ls_class_R_factor_obs
_refine_ls_class.R_Fsqd_factor
CIF
Residual factor R(F^2^) for reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See the _refine_ls.R_Fsqd_factor definition for details.
Also known as: _refine_ls_class_R_Fsqd_factor
_refine_ls_class.R_I_factor
CIF
Residual factor R(I) for reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See the _refine_ls.R_I_factor definition for details.
Also known as: _refine_ls_class_R_I_factor
_refine_ls_class.wR_factor_all
CIF
Weight residual for all reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See the _refine_ls.wR_factor_all definition for details.
Also known as: _refine_ls_class_wR_factor_all
Revision history
Version 3.0.5 (2016-05-13) Merged in most symmetry dictionary definitions (James Hester)
Version 3.0.6 (2016-09-13) Adjusted and removed keys for changes in dREL operation.
_citation_id added to key list of citation_author (James Hester).
_diffrn.crystal_id removed as diffrn is Set category. Changed
EXPTL_CRYSTAL to Set type in keeping with current use patterns.
Removed all child keys of exptl_crystal_id.
Version 3.0.7 (2017-06-10) Added and deprecated symmetry.cell_setting. Removed rhombohedral
option from dREL method for space_group.crystal_system. (James Hester)
Version 3.0.8 (2017-09-23) Added missing items from DDL1 version: _citation.doi, _audit.block_doi _citation.publisher, _database.dataset_doi, _publ_contact_author.id_orcid, _publ_author.id_orcid (James Hester)
Version 3.0.9 (2018-04-10) Rewrote CITATION category description to cover all relevant uses rather
than only publication-related uses (James Hester).
Version 3.0.10 (2019-01-08) Added DATABASE_RELATED category (James Hester).
Version 3.0.11 (2019-09-25) Removed the _chemical_conn_bond.distance_su data item. Changed the purpose of the diffrn_radiation_wavelength.value data item from 'Number' to 'Measurand'. Added the diffrn_radiation_wavelength.value_su data item. Replaced all instances of the _definition.replaced_by data item with data items from the DEFINITION_REPLACED category. Marked the _atom_site.refinement_flags data item as deprecated and replaced by the _atom_site.refinement_flags_posn, _atom_site.refinement_flags_adp and _atom_site.refinement_flags_occupancy data items. Changed the _type.purpose from 'Encode' to 'Link' in the definitions of the _geom_angle.atom_site_label_2, _valence_param_atom_1, _valence_param_atom_2, _valence_param_ref_id, _atom_site_aniso.label and _atom_type_scat.symbol data items. Removed the _name.linked_item_id data item from the definitions of the _diffrn_scale_group.code and diffrn_standard_refln.code data items. Updated the definitions of the _geom_hbond.angle_DHA and _geom_hbond.angle_DHA_su data items. Corrected the definitions of the _cell_measurement.temperature_su and _cell_measurement.pressure_su data items. Corrected a typo in the definitions of the _geom_contact.distance and _geom_torsion.angle and data items. Changed the content type of multiple data items from 'Index' or 'Count' to 'Integer' and assigned the appropriate enumeration range if needed.
Version 3.0.12 (2020-03-13) Adjusted the ranges of _geom_bond.angle and _geom_hbond.angle_DHA to be 0:180 degrees. Changed dREL methods for Cartesian transformation matrix elements to calculate default values rather than required values.
Version 3.0.13 (2020-03-16) Changed all synthetic identifiers ('id') to be Text, and removed dREL. Validation method for _space_group.crystal_system removed as it contained undefined dREL functions "throw" and "alert".
Version 3.0.14 (2021-06-29) Added opaque author identifiers to AUDIT_AUTHOR and PUBL_AUTHOR as well as relevant linking identifiers to AUDIT_CONTACT_AUTHOR and PUBL_CONTACT_AUTHOR. Added _diffrn_measurement.specimen_attachment_type. Changed to DDL version 4. Removed all instances of the _category.key_id attribute since it is no longer defined in the DDLm reference dictionary. Miscellaneous corrections to dREL and fixing typos.
Version 3.1.0 (2021-12-01) Replaced _model_site.adp_eigen_system with _model_site.adp_eigenvectors and _model_site.adp_eigenvalues. Added additional enumeration values to the _journal_index.type data item definition. Numerous corrections to measurement units. Numerous improvements to types and harmonisation of spelling.
Version 3.2.0 (2023-04-04) Added data names to allow multi-data-block expression of data sets. Deprecated and replaced _diffrn_radiation.type and _diffrn_radiation.xray_symbol. Added _diffrn_refln.intensity* data items. Added the _exptl_absorpt.special_details data item. Added categories and data names to allow for the elemental composition of specimens to be recorded. Corrections and additions for conformance with DDL1. Explicitly added _diffrn_source.details to the list items that replaced _diffrn_source.description. Added the _citation.URL and _journal.paper_URL data items. Added the _journal.paper_number and _journal.paper_pages data items. Reparented CELL to DIFFRN category and added key data names to allow multiple cells for different diffraction conditions. Deprecated _cell_measurement.temperature,pressure data names. Changed the purpose of the _diffrn_radiation_wavelength.id data item from 'Encode' to 'Key'.
Version 3.3.0 (2026-09-22) Expanded available form factor parameterisations, added support for isotopes and symmforms for atom sites. More details can be added regarding organisational funding. Added the 'BIncStrDB' database code. Deprecated _publ_contact_author.contact_details, replaced by _publ_contact_author.name and _publ_contact_author.address. Added a new ATOM_SCAT_VERSUS_STOL category to tabulate scattering factors. Added new data items to provide more details in the AUDIT_AUTHOR category. Reflections now have opaque identifiers instead of using hkl. Added definitions to support electron diffraction (collaboration with NanED group): Added 'dyn' to _chemical.absolute_configuration. Added two examples to _diffrn_source.size for NBED and SAED. New items: _computing.sample_tracking _diffrn.precession_semi_angle (and *_su) _diffrn_measurement.method_precession _diffrn_measurement.rotation_mode _diffrn_measurement.sample_tracking _diffrn_measurement.sample_tracking_method _diffrn_radiation.illumination_mode _diffrn_source.convergence_angle _diffrn_source.ed_diffracting_area_selection _exptl_crystal.mosaic_block_size (and *_su) _exptl_crystal.mosaic_method _exptl_crystal.mosaicity (and *_su) _refine_diff.potential_max, *_min, *_rms (all with *_su) _refine.diffraction_theory and _refine.diffraction_theory_details _refine_ls.abs_structure_z-score _refine_ls.sample_shape_details _refine_ls.sample_shape_expression _refine_ls.sample_thickness (and *_su) Added _diffrn.flux_density, _diffrn_radiation.beam_flux, _diffrn.total_dose and _diffrn.total_exposure_time as first step towards characterizing radiation damage. Following determination of Nomenclature Commission, modified range and extended definition of _cell.formula_units_Z and added _cell.formula_units_Z_details. Added _cell.formula_units_Z_prime and *_details. Renamed _geom.bond_distance_min and _geom.contact_distance_min to _geom.min_bond_distance_cutoff and _geom.min_contact_distance_cutoff respectively. The original names were not retained as aliases to avoid name clashes with data names from the msCIF dictionary. Added _audit_conform.dict_DOI. Added _database_code.AMCSD. Added data item for PaNET experimental method identifier. Added data items to capture persistent identifiers (PIDs) of experimental equipment. Added the _dictionary.licensing_SPDX dictionary attribute. Renamed the Head category from 'CIF_CORE' to 'CIF_CORE_HEAD'. Corrected the definition of a* in _atom_site.B_iso_or_equiv and _atom_site.U_iso_or_equiv. [bm, after Nespolo, M. (2024). J. Appl. Cryst. 57, 1733-1746] Added AUDIT_DATASET for identifying datasets. Added _space_group.reference_setting, _space_group.transform_Pp_abc, and _space_group.transform_Qq_xyz from symCIF to SPACE_GROUP. Remove _exptl_crystal.id as it is present in multiblock dictionary. Changed 'elements' to 'operations' in _space_group.multiplicity. _reflns_shell.d_res_limits is not the key to the category. Added Thorkildsen reference to _atom_type_scat.Gaussian_coefs and _atom_type_scat.exponential_polynomial_coefs. Modified phone and fax definitions to support mobile numbers, and updated examples with valid test numbers. Updated _publ_requested.category to latest IUCr journal requirements. Added _diffrn_measurement.ambient_temperature_device_make. Enhanced form factor parameterisations through reprovision of _atom_type_scat.inv_mott_bethe_as _atom_type_scat.inv_mott_bethe_bs _atom_type_scat.inv_mott_bethe_c _atom_type_scat.gaussian_as _atom_type_scat.gaussian_bs _atom_type_scat.gaussian_c _atom_type_scat.cromer_mann_as _atom_type_scat.cromer_mann_bs Removed: _atom_type_scat.inv_mott_bethe_coefs _atom_type_scat.gaussian_coefs _atom_type_scat.cromer_mann_coeffs Removed _cell.diffrn_id, _cell_measurement.condition_id, _cell_measurement.diffrn_id and _diffrn.id as they belong logically in the multiblock dictionary.
