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INTERNATIONAL TABLES for CRYSTALLOGRAPHY |
Volume G |
Definition and Exchange of Crystallographic Data |
# The following CIF data names encompass the IUCr Journals Commission
# requirements for the reporting of a small-molecule structure in Acta
# Crystallographica, Section C
_chemical_compound_source
_chemical_formula_sum
_chemical_formula_moiety
_chemical_formula_weight
_symmetry_cell_setting
_symmetry_space_group_name_H-M
_cell_length_a
_cell_length_b
_cell_length_c
_cell_angle_alpha
_cell_angle_beta
_cell_angle_gamma
_cell_volume
_cell_formula_units_Z
_exptl_crystal_density_diffrn
_exptl_crystal_density_meas
_exptl_crystal_density_method
_diffrn_radiation_type
_diffrn_radiation_wavelength
_cell_measurement_reflns_used
_cell_measurement_theta_min
_cell_measurement_theta_max
_exptl_absorpt_coefficient_mu
_cell_measurement_temperature
_exptl_crystal_description
_exptl_crystal_colour
_exptl_crystal_size_max
_exptl_crystal_size_mid
_exptl_crystal_size_min
_exptl_crystal_size_rad
_diffrn_measurement_device
_diffrn_measurement_method
_exptl_absorpt_correction_type
_exptl_absorpt_correction_T_min
_exptl_absorpt_correction_T_max
_diffrn_reflns_number
_reflns_number_total
_reflns_number_observed
_reflns_observed_criterion
_diffrn_reflns_av_R_equivalents
_diffrn_reflns_theta_max
_diffrn_reflns_limit_h_min
_diffrn_reflns_limit_h_max
_diffrn_reflns_limit_k_min
_diffrn_reflns_limit_k_max
_diffrn_reflns_limit_l_min
_diffrn_reflns_limit_l_max
_diffrn_standards_number
_diffrn_standards_interval_count
_diffrn_standards_interval_time
_diffrn_standards_decay_%
_refine_ls_structure_factor_coef
_refine_ls_R_factor_obs
_refine_ls_wR_factor_obs
_refine_ls_goodness_of_fit_obs
_refine_ls_number_reflns
_refine_ls_number_parameters
_refine_ls_hydrogen_treatment
_refine_ls_weighting_scheme
_refine_ls_shift/esd_max
_refine_diff_density_max
_refine_diff_density_min
_refine_ls_extinction_method
_refine_ls_extinction_coef
_atom_type_scat_source
_refine_ls_abs_structure_details
_computing_data_collection
_computing_cell_refinement
_computing_data_reduction
_computing_structure_solution
_computing_structure_refinement
_computing_molecular_graphics
_computing_publication_material
_publ_section_experimental
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| Fig. 1.1.7.1. Initial set of data names considered to be essential in a structure report submitted to Acta Crystallographica Section C. |
Copyright © 2005 International Union of Crystallography