(a) Data names relating to the text of an article
|
_publ_contact_author_name
|
Contact author's name
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_publ_contact_author_address
|
Contact author's address
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_publ_contact_author_email
|
E-mail address to be published
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_publ_contact_author_fax
|
For editorial communications
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_publ_contact_author_phone
|
For editorial communications
|
_publ_contact_letter
|
Letter of submission, with date
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_publ_requested_journal
|
`Acta Crystallographica Section C'
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_publ_requested_category
|
Publication choice (FI, FM, FO, AD)
|
_publ_section_title
|
Title of paper
|
_publ_section_title_footnote
|
Footnote to title of paper
|
_publ_author_name
|
List of author(s) name(s)
|
_publ_author_footnote
|
Footnote(s) to author(s) name(s)
|
_publ_author_address
|
Author(s) address(es)
|
_publ_section_synopsis
|
Synopsis for compounds that cannot be shown as a chemical diagram
|
_publ_section_abstract
|
Abstract of paper in English
|
_publ_section_comment
|
Discussion of study
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_publ_section_acknowledgements
|
Acknowledgements
|
_publ_section_references
|
References
|
_publ_section_figure_captions
|
Legends to figures
|
|
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(b) Data names relating to the experimental data
|
_publ_section_exptl_prep
|
Compound preparation details
|
_chemical_formula_sum
|
Chemical formula as sum of elements
|
_chemical_formula_moiety
|
Chemical formula in moieties
|
_chemical_formula_weight
|
Chemical formula mass (Da)
|
_chemical_melting_point
|
Melting point (K)
|
_symmetry_cell_setting
|
Code for cell setting
|
_symmetry_space_group_name_H-M
|
Space-group symbol, including unique axis
|
_symmetry_equiv_pos_as_xyz
|
Equivalent positions in order used by _geom_
|
_cell_length_a
|
Unit-cell lengths (Å)
|
_cell_length_b
|
_cell_length_c
|
_cell_angle_alpha
|
Unit-cell angles (°)
|
_cell_angle_beta
|
_cell_angle_gamma
|
_cell_volume
|
Unit-cell volume (Å3)
|
_cell_formula_units_Z
|
Number of formulae per unit cell
|
_exptl_crystal_density_diffrn
|
Density calculated from unit cell and contents (Mg m−3)
|
_exptl_crystal_density_meas
|
Density measured experimentally (Mg m−3)
|
_exptl_crystal_density_method
|
Method used to measure density experimentally
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_diffrn_radiation_type
|
Radiation type (e.g. neutron or MoKα)
|
_diffrn_radiation_wavelength
|
Radiation wavelength (Å)
|
_cell_measurement_reflns_used
|
Number of reflections used to measure unit cell
|
_cell_measurement_theta_min
|
Minimum of reflections used to measure unit cell (°)
|
_cell_measurement_theta_max
|
Maximum of reflections used to measure unit cell (°)
|
_cell_measurement_temperature
|
Measurement temperature (K)
|
_exptl_absorpt_coefficient_mu
|
Linear absorption coefficient (mm−1)
|
_exptl_crystal_description
|
Crystal habit description
|
_exptl_crystal_size_max
|
Maximum dimension of crystal (mm)
|
_exptl_crystal_size_mid
|
Medial dimension of crystal (mm)
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_exptl_crystal_size_min
|
Minimum dimension of crystal (mm)
|
_exptl_crystal_size_rad
|
Radius of spherical or cylindrical crystal (mm)
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_exptl_crystal_colour
|
Crystal colour
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_diffrn_measurement_device_type
|
Diffractometer make and type
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_diffrn_measurement_method
|
Mode of intensity measurement and scan
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_diffrn_detector_area_resol_mean
|
Resolution of area detector (pixels mm−1)
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_exptl_absorpt_correction_type
|
Code for absorption correction
|
_exptl_absorpt_process_details
|
Literature reference for absorption correction [e.g. `(North et al., 1968)']
|
_exptl_absorpt_correction_T_min
|
Minimum transmission factor from corrections
|
_exptl_absorpt_correction_T_max
|
Maximum transmission factor from corrections
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_diffrn_reflns_number
|
Total number of reflections measured
|
_reflns_number_total
|
Number of symmetry-independent reflections
|
_reflns_number_gt
|
Number of reflections > σ threshold
|
_reflns_threshold_expression
|
σ expression for F, F2 or I threshold
|
_diffrn_reflns_theta_max
|
Maximum of measured reflections (°)
|
_diffrn_reflns_theta_full
|
to which available reflections are `complete' (°)
|
_diffrn_measured_fraction_theta_max
|
Fraction of unique reflections measured to
|
_diffrn_measured_fraction_theta_full
|
Fraction of unique reflections measured to
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_diffrn_reflns_av_R_equivalents
|
R factor for symmetry-equivalent intensities
|
_diffrn_reflns_limit_h_min
|
Minimum/maximum h index of measured data
|
_diffrn_reflns_limit_h_max
|
_diffrn_reflns_limit_k_min
|
Minimum/maximum k index of measured data
|
_diffrn_reflns_limit_k_max
|
_diffrn_reflns_limit_l_min
|
Minimum/maximum l index of measured data
|
_diffrn_reflns_limit_l_max
|
_diffrn_standards_number
|
Number of standards used in measurement
|
_diffrn_standards_interval_count
|
Number of measurements between standards
|
_diffrn_standards_interval_time
†
|
Time (min) between standards
|
_diffrn_standards_decay_%
|
Percentage decrease in standards intensity
|
_refine_ls_structure_factor_coef
|
Code for F, F2 or I used in least-squares refinement
|
_refine_ls_R_factor_gt
|
R factor of F for reflections > threshold
|
_refine_ls_wR_factor_ref
|
R factor of coefficient for refinement reflections
|
_refine_ls_goodness_of_fit_ref
|
Goodness of fit S for refinement reflections
|
_refine_ls_number_reflns
|
Number of reflections used in refinement
|
_refine_ls_number_parameters
|
Number of parameters refined
|
_refine_ls_weighting_scheme
|
Code for weight type
|
_refine_ls_weighting_details
|
Weighting expression
|
_refine_ls_hydrogen_treatment
|
Code for H-atom treatment
|
_refine_ls_shift/su_max
|
Maximum shift/s.u. ratio after final refinement cycle
|
_refine_diff_density_max
|
Maximum/minimum values of final difference map (e Å−3)
|
_refine_diff_density_min
|
_refine_ls_extinction_method
|
Description of extinction methods applied
|
_refine_ls_extinction_coef
|
Extinction coefficient applied in corrections
|
_refine_ls_abs_structure_details
|
Absolute structure method and Friedel-pair number
|
_refine_ls_abs_structure_Flack
|
Measure of absolute structure
|
_refine_ls_abs_structure_Rogers
‡
|
Measure of absolute structure
|
_publ_section_exptl_refinement
|
Special details of the refinement
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_computing_data_collection
|
Reference to data-collection software
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_computing_cell_refinement
|
Reference to cell-refinement software
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_computing_data_reduction
|
Reference to data-reduction software
|
_computing_structure_solution
|
Reference to structure-solution software
|
_computing_structure_refinement
|
Reference to structure-refinement software
|
_computing_molecular_graphics
|
Reference to visualization software
|
_computing_publication_material
|
Reference to publication preparation software
|
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|
loop_
|
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_atom_type_symbol
|
Atom type symbol (usually element symbol)
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_atom_type_description
|
Description of atom type
|
_atom_type_scat_source
|
Reference to scattering factors applied
|
_atom_type_scat_dispersion_real
|
Real anomalous-dispersion value applied
|
_atom_type_scat_dispersion_imag
|
Imaginary anomalous-dispersion value applied
|
|
|
loop_
|
|
_atom_site_label
|
Unique label identifying the atom site
|
_atom_site_fract_x
|
Fractional coordinates of atom site
|
_atom_site_fract_y
|
_atom_site_fract_z
|
_atom_site_U_iso_or_equiv
|
Isotropic atomic displacement parameter, or equivalent from anisotropic atomic displacement parameters
|
_atom_site_occupancy
|
Occupancy fraction for site (default is 1.0)
|
_atom_site_disorder_assembly
|
Code that identifies functional group suffering disorder
|
_atom_site_disorder_group
|
Code that identifies disorder group
|
_atom_site_adp_type
|
Atomic displacement parameter type
|
|
|
loop_
|
|
_atom_site_aniso_label
|
Unique label identifying the atom site
|
_atom_site_aniso_U_11
|
Elements of anisotropic atomic displacement parameter tensor
|
_atom_site_aniso_U_22
|
_atom_site_aniso_U_33
|
_atom_site_aniso_U_12
|
_atom_site_aniso_U_13
|
_atom_site_aniso_U_23
|
|
|
loop_
|
|
_geom_bond_atom_site_label_1
|
Labels identifying the atom sites 1 and 2
|
_geom_bond_atom_site_label_2
|
_geom_bond_site_symmetry_1
|
Symmetry codes (e.g. 2_554) for atom sites 1 and 2
|
_geom_bond_site_symmetry_2
|
_geom_bond_distance
|
Distance between atom sites 1 and 2 (Å)
|
_geom_bond_publ_flag
|
Flag for print request (yes or no)
|
|
|
loop_
|
|
_geom_angle_atom_site_label_1
|
Labels identifying the atom sites 1, 2 and 3
|
_geom_angle_atom_site_label_2
|
_geom_angle_atom_site_label_3
|
_geom_angle_site_symmetry_1
|
Symmetry codes for atom sites 1, 2 and 3
|
_geom_angle_site_symmetry_2
|
_geom_angle_site_symmetry_3
|
_geom_angle
|
Angle between atom sites 1, 2 and 3 (°)
|
_geom_angle_publ_flag
|
Flag for print request (yes or no)
|
|
|
loop_
|
|
_geom_torsion_atom_site_label_1
|
Labels identifying the atom sites 1, 2, 3 and 4
|
_geom_torsion_atom_site_label_2
|
_geom_torsion_atom_site_label_3
|
_geom_torsion_atom_site_label_4
|
_geom_torsion_site_symmetry_1
|
Symmetry codes for atom sites 1, 2, 3 and 4
|
_geom_torsion_site_symmetry_2
|
_geom_torsion_site_symmetry_3
|
_geom_torsion_site_symmetry_4
|
_geom_torsion
|
Torsion angle between atom sites 1, 2, 3 and 4 (°)
|
_geom_torsion_publ_flag
|
Flag for print request (yes or no)
|
|
|
loop_
|
|
_geom_hbond_atom_site_label_D
|
Donor-atom label in hydrogen bond
|
_geom_hbond_atom_site_label_H
|
H-atom label in hydrogen bond
|
_geom_hbond_atom_site_label_A
|
Acceptor-atom label in hydrogen bond
|
_geom_hbond_site_symmetry_D
|
Symmetry code for donor site
|
_geom_hbond_site_symmetry_H
|
Symmetry code for H-atom site
|
_geom_hbond_site_symmetry_A
|
Symmetry code for acceptor site
|
_geom_hbond_distance_DH
|
Donor atom-to-H-atom distance (Å)
|
_geom_hbond_distance_HA
|
H-atom-to-acceptor atom distance (Å)
|
_geom_hbond_distance_DA
|
Donor atom-to-acceptor atom distance (Å)
|
_geom_hbond_angle_DHA
|
Donor to H to acceptor angle (°)
|
_geom_hbond_publ_flag
|
Flag for print request (yes or no)
|
|
|
(c) Data names for adding items to the standard request list
|
loop_
|
|
_publ_manuscript_incl_extra_item
|
Additional CIF item submitted for publication
|
_publ_manuscript_incl_extra_defn
|
Is item defined in core dictionary? (yes or no)
|
|
|
(d) Data names for structure-factor lists
|
loop_
|
|
_refln_index_h
|
Miller indices h, k and l
|
_refln_index_k
|
_refln_index_l
|
_refln_F_meas
|
Measured F
|
_refln_F_squared_meas
§
|
Measured F2
|
_refln_F_sigma
|
Standard uncertainty of F
|
_refln_F_squared_sigma
§
|
Standard uncertainty of F2
|
_refln_F_calc
|
Calculated F
|
_refln_F_squared_calc
§
|
Calculated F2
|