| _publ_contact_author_name _publ_contact_author_address |
These must be present and must be of type char, although the old _publ_contact_author is still allowed. |
| _publ_contact_author_email _publ_contact_author_fax _publ_contact_author_phone |
email must be of type char. |
| _publ_requested_journal | Must be present and must be of type char. |
| _publ_section_title | Must be present and must be of type char. |
| _publ_author_name | Must be present and must be of type char. |
| _publ_author_address | Must be present and must be of type char. |
| _publ_section_synopsis | If present must be of type char. |
| _publ_section_abstract | Must be present and must be of type char. |
| _publ_section_comment | If present must be of type char. |
| _publ_section_exptl_prep | If present must be of type char. |
| _publ_section_exptl_refinement _computing_data_collection _computing_cell_refinement _computing_data_reduction _computing_structure_solution _computing_structure_refinement |
At least one of these must be present to give details of the refinement. All of these must be of type char if they are present. |
| _atom_type_scat_source | Must be present and must be of type char. |
| _chemical_formula_sum | Must be present and of type char. |
| _chemical_formula_moiety | If present must be of type char. |
| _chemical_formula_weight | Must be present and of type numb. |
| _symmetry_cell_setting | Must be present and of type char. |
| _symmetry_space_group_name_H-M | Must be present and of type char. |
| _symmetry_equiv_pos_as_xyz | Must be present and of type char. Also must not contain fractions as decimals. e.g. 'x+0.5,y+0.5,z' is not allowed. 'x+1/2,y+1/2,z' is OK. |
| _cell_length_a _cell_length_b _cell_length_c _cell_angle_alpha _cell_angle_beta _cell_angle_gamma |
All should be of type numb. _cell_length_a must always be present. A check is made against the cell setting to ensure that all the required information is given |
| _cell_volume | Must be present and of type numb. |
| _cell_formula_units_Z | Must be present and of type numb. |
| _exptl_crystal_density_diffrn | Must be present and of type numb. |
| _exptl_crystal_density_meas _exptl_crystal_density_method |
A value must be present if a method given and vice versa. Method must be type char. |
| _diffrn_radiation_type | Must be present and of type char. |
| _diffrn_radiation_wavelength | Must be present and of type numb. |
| _cell_measurement_reflns_used | Must be present (not area) and a number. |
| _cell_measurement_theta_min _cell_measurement_theta_max |
Must be present (not area) and of type numb. |
| _cell_measurement_temperature | Must be present and of type numb. |
| _exptl_absorpt_coefficient_mu | Must be present and of type numb. |
| _exptl_crystal_description | Must be present (not powder) and be of type char. |
| _exptl_crystal_size_max _exptl_crystal_size_mid _exptl_crystal_size_min _exptl_crystal_size_rad |
Must be numbers, in order. (not required for powder papers) _rad should be present for cylinder/sphere. |
| _exptl_crystal_colour | Must be present and of type char. |
| _diffrn_measurement_device_type _diffrn_measurement_device (old) |
Must be present and of type char. |
| _diffrn_measurement_method | Must be present and of type char. |
| _diffrn_detector_area_resol_mean | Must be a number and should be present for a papers. |
| _exptl_absorpt_correction_type _exptl_absorpt_process_details _exptl_absorpt_correction_T_min _exptl_absorpt_correction_T_max |
Must be recognised (default is none). (not area) _type must be present if Tmin/Tmax present. Tmin/Tmax must be numbers. Must be present if _type present and not none. |
| _diffrn_reflns_number | Must be present (not powder) and a number. |
| _reflns_number_total | Must be present (not powder) and a number. |
| _reflns_number_gt _reflns_number_observed(old) |
Must be present (not powder) and a number. |
| _reflns_threshold_expression _reflns_observed_criterion(old) |
Must be present (not powder) and of type char. |
| _diffrn_reflns_theta_max | Must be present and of type numb. |
| _diffrn_reflns_av_R_equivalents | (Not area/powder) Must be a number, must be present if _reflns_number_total not equal to _reflns_number_gt (or _observed). Must be zero if present and _total = _gt. |
| _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 |
Must be present and numbers. |
| _diffrn_standards_number | Must be present (not area/powder) and a number. |
| _diffrn_standards_interval_count _diffrn_standards_interval_time |
One of these must be present (not area/powder) and must be numbers. |
| _diffrn_standards_decay_% | Must be present (not powder) and a number. |
| _refine_ls_structure_factor_coef | Must be present and of type char. |
| _refine_ls_R_factor_gt _refine_ls_R_factor_obs (old) |
Must be present and of type numb. |
| _refine_ls_wR_factor_ref _refine_ls_wR_factor_obs (old) |
Must be present and of type numb. |
| _refine_ls_goodness_of_fit_ref _refine_ls_goodness_of_fit_obs(old) |
Must be present and of type numb. |
| _refine_ls_number_reflns _refine_ls_number_parameters |
Must be present and of type numb. |
| _refine_ls_weighting_scheme | Must be present and of type char. |
| _refine_ls_weighting_details | Should be present and of type char. |
| _refine_ls_hydrogen_treatment | Must be present if hydrogen present and of type numb. |
| _refine_ls_shift/su_max _refine_ls_shift/esd_max(old) |
Must be present and of type numb. |
| _refine_diff_density_max _refine_diff_density_min |
Must be present and of type numb. |
| _refine_ls_extinction_method _refine_ls_extinction_coef |
If one is present, so must the other. |
| _refine_ls_abs_structure_details _refine_ls_abs_structure_Flack _refine_ls_abs_structure_Rogers |
If details present then Flack or Rogers must be present. If Flack/Rogers then details must be present. |
| _atom_site_label | Should always be present and of type char. |
|
_atom_site_fract_x _atom_site_fract_y _atom_site_fract_z |
Should always be present and of type numb. |
| _atom_site_U_iso_or_equiv | Should always be present and of type char. |
| _atom_site_aniso_label | Should always be present and of type char. |
|
_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 |
Should always be present and of type numb. |
|
_geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 |
Should always be present and of type char. |
| _geom_bond_distance | Should always be present and of type numb. |
|
_geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 |
Should always be present and of type char. |
| _geom_angle | Should always be present and of type numb. |