International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon

International Tables for Crystallography (2006). Vol. G, ch. 5.7, pp. 564-566
https://doi.org/10.1107/97809553602060000757

Appendix A5.7.1. Request list for Acta Crystallographica Section C

P. R. Strickland,a M. A. Hoylanda and B. McMahona*

aInternational Union of Crystallography, 5 Abbey Square, Chester CH1 2HU, England
Correspondence e-mail:  bm@iucr.org

Table A5.7.1.1[link] contains the request list for Acta Crystallographica Section C as given in the 2005 Notes for Authors. This list is appropriate for a single-crystal X-ray diffraction study and gives all the data items that are displayed in an article if they are present in the CIF. In principle, a smaller set of mandatory data items could be supplied as a separate request list. However, certain items may be considered mandatory or not depending on the nature of the study and on the presence of other data items in the CIF, so checking for mandatory items is performed through higher-level algorithmic checks during the pre-submission validation stage.

Table A5.7.1.1| top | pdf |
Request list for Acta Crystallographica Section C

(a) Data names relating to the text of an article
_publ_contact_author_name Contact author's name
_publ_contact_author_address Contact author's address
_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, 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
_publ_section_acknowledgements Acknowledgements
_publ_section_references References
_publ_section_figure_captions Legends to figures
   
(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
_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 [\theta] of reflections used to measure unit cell (°)
_cell_measurement_theta_max Maximum [\theta] 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_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 > σ threshold
_reflns_threshold_expression σ expression for F, F2 or I threshold
_diffrn_reflns_theta_max Maximum [\theta] of measured reflections (°)
_diffrn_reflns_theta_full [\theta] to which available reflections are `complete' (°)
_diffrn_measured_fraction_theta_max Fraction of unique reflections measured to [\theta_{\rm max}]
_diffrn_measured_fraction_theta_full Fraction of unique reflections measured to [\theta_{\rm full}]
_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
_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 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
Alternative to _diffrn_standards_interval_count.
Alternative to _refine_ls_abs_structure_Flack.
§Alternative to the corresponding data name without `squared'.








































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