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