(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 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_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 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 |
_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 |
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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 |
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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 |
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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 |
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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) |
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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) |
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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) |
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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) |
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(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) |
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(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 |