CIF required items

This page lists the data items that are required for a single-crystal study in Acta Crystallographica Section C or Acta Crystallographica Section E as referenced in the 2005 Notes for Authors. For a list of items to include in a powder diffraction study, please click here.

Current version of this information (Crystallography Journals Online web site)

Detailed descriptions of these data items are given in the core CIF dictionary [see also Hall et al. (1991). Acta Cryst. A47, 655-685].

New names listed below are flagged with (new) and in some cases are followed by old names [in regular type and flagged with (old)] which are accepted but will be discontinued in the future. Authors may also include other data items in the CIF (see the two _publ_manuscript_incl_extra_ entries towards the end of the list) provided their data names are also listed in the _publ_contact_letter text.

Text items
`_publ_contact_author_name`	Contact author's name
`_publ_contact_author_address`	Contact author's address
`_publ_contact_author`	Contact author's name and address (old)
`_publ_contact_author_email`	E-mail address to be published
`_publ_contact_author_fax`	For editorial communications
`_publ_contact_author_phone`	For editorial communications
`_publ_contact_letter`	Letter of submission, with date
`_publ_requested_journal`	`'Acta Crystallographica Section C'`
`_publ_requested_category`	Publication choice (`FI FM FO CI CM CO 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. Not required for Acta Cryst. Section E.
`_publ_section_abstract`	Abstract of paper in English
`_publ_section_comment`	Discussion of study
`_publ_section_acknowledgements`	Acknowledgements
`_publ_section_references`	References
`_publ_section_figure_captions`	Legends to figures
Experimental data (machine and author generated)
`_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) (new)
`_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 _cell_length_b _cell_length_c`	Unit-cell lengths (Å)
`_cell_angle_alpha _cell_angle_beta _cell_angle_gamma`	Unit-cell angles (°)
`_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
`_diffrn_radiation_type`	Radiation type (e.g. neutron or Mo K)
`_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)
`_exptl_crystal_size_min`	Minimum dimension of crystal (mm)
`_exptl_crystal_size_rad`	Radius of spherical or cylindrical crystal (mm)
`_exptl_crystal_colour`	Crystal colour
`_diffrn_measurement_device_type`	Diffractometer make and type
`_diffrn_measurement_device`	Diffractometer make and type (old)
`_diffrn_measurement_method`	Mode of intensity measurement and scan
`_diffrn_detector_area_resol_mean`	Resolution of area detector (pixels mm^-¹)
`_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
`_diffrn_reflns_number`	Total number of reflections measured
`_reflns_number_total`	Number of symmetry-independent reflections
`_reflns_number_gt`	Number of reflections > threshold
`_reflns_number_observed`	Number of `observed' reflections (old)
`_reflns_threshold_expression`	expression for F, F² or I threshold
`_reflns_observed_criterion`	expression for `observed' F, F² or I threshold ( old)
`_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 _max
`_diffrn_measured_fraction_theta_full`	Fraction of unique reflections measured to _full
`_diffrn_reflns_av_R_equivalents`< /td>	R factor for symmetry-equivalent intensities
`_diffrn_reflns_limit_h_min _diffrn_reflns_limit_h_max`	Minimum/maximum h index of measured data
`_diffrn_reflns_limit_k_min _diffrn_reflns_limit_k_max`	Minimum/maximum k index of measured data
`_diffrn_reflns_limit_l_min _diffrn_reflns_limit_l_max`	Minimum/maximum l index of measured data
`_diffrn_standards_number`	Number of standards used in measurement
`_diffrn_standards_interval_count _diffrn_standards_interval_time` (alternate)	Number of measurements between standards 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_R_factor_obs`	R factor of F for `observed' reflections (old)
`_refine_ls_wR_factor_ref`	R factor of coefficient for refinement reflections
`_refine_ls_wR_factor_obs`	R factor of coefficient for `observed' reflections (old)
`_refine_ls_goodness_of_fit_ref`	Goodness of fit S for refinement reflections
`_refine_ls_goodness_of_fit_obs`	Goodness of fit S for `observed' reflections (old)
`_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_ls_shift/esd_max`	Maximum shift/e.s.d. ratio after final refinement cycle (old)
`_refine_diff_density_max _refine_diff_density_min`	Maximum/minimum values of final difference map (e Å^-³)
`_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 _refine_ls_abs_structure_Rogers` (alternate)	Measure of absolute structure Measure of absolute structure
`_publ_section_exptl_refinement`	Special details of the refinement
`_computing_data_collection`	Reference to data-collection software
`_computing_cell_refinement`	Reference to cell-refinement software
`_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
`loop_`
`_atom_type_symbol`	Atom type symbol (usually element symbol)
`_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 _atom_site_fract_y _atom_site_fract_z`	Fractional coordinates of atom site
`_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
`_atom_site_thermal_displace_type`	Atomic displacement parameter type (old)
`loop_`
`_atom_site_aniso_label`	Unique label identifying the atom site
`_atom_site_aniso_U_11 _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`	Elements of anisotropic atomic displacement parameter tensor
`loop_`
`_geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2`	Labels identifying the atom sites 1 and 2
`_geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2`	Symmetry codes (e.g. `2_554`) for atom sites 1 and 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 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3`	Labels identifying the atom sites 1, 2 and 3
`_geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3`	Symmetry codes for atom sites 1, 2 and 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 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4`	Labels identifying the atom sites 1, 2, 3 and 4
`_geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4`	Symmetry codes for atom sites 1, 2, 3 and 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`)
Author requested items
`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`)
Structure-factor lists should be submitted as separate files
`loop_`
`_refln_index_h _refln_index_k _refln_index_l`	Miller indices h, k and l
`_refln_F_meas _refln_F_squared_meas` (alternate)	Measured F Measured F²
`_refln_F_sigma _refln_F_squared_sigma` (alternate)	Standard uncertainty of F Standard uncertainty of F²
`_refln_F_calc _refln_F_squared_calc` (alternate)	Calculated F Calculated F²