data validation prefilter

PUBLICATION MATERIAL

PUBL_001,PUBL_002 PUBL_003,PUBL_004 TYPE_001,TYPE_002	`_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_005,TYPE_003	`_publ_contact_author_email _publ_contact_author_fax _publ_contact_author_phone`	email must be of type char.
PUBL_006,TYPE_006	`_publ_requested_journal`	Must be present and must be of type char.
PUBL_008,TYPE_008	`_publ_section_title`	Must be present and must be of type char.
PUBL_009,TYPE_009	`_publ_author_name`	Must be present and must be of type char.
PUBL_010,TYPE_010	`_publ_author_address`	Must be present and must be of type char.
PUBL_011,TYPE_011	`_publ_section_synopsis`	If present must be of type char.
PUBL_012,TYPE_012	`_publ_section_abstract`	Must be present and must be of type char.
PUBL_013,TYPE_013	`_publ_section_comment`	If present must be of type char.
PUBL_014,TYPE_014	`_publ_section_exptl_prep`	If present must be of type char.
PUBL_016	`_publ_section_exptl_refinement _computing_data_collection _computing_cell_refinement _computing_data_reduction _computing_structure_solution _computing_structure_refinement _computing_molecular_graphics _computing_publication_material`	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_001	`_atom_type_scat_source`	Must be present and must be of type char.

DATA SPECIFIC TO A GIVEN STRUCTURE

CHEM_001,TYPE_015	`_chemical_formula_sum`	Must be present and of type char.
CHEM_002,TYPE_016	`_chemical_formula_moiety`	If present must be of type char.
CHEM_003,TYPE_017	`_chemical_formula_weight`	Must be present and of type numb.
SYMM_001	`_symmetry_cell_setting`	Must be present and of type char.
SYMM_003,TYPE_018	`_symmetry_space_group_name_H-M`	Must be present and of type char.
SYMM_004,SYMM_005 TYPE_201	`_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_211-213,CELL_221-226 CELL_231-233,CELL_241-242 CELL_251-255,CELL_261-264 CELL_271-273 TYPE_019-024	`_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_001,TYPE_025	`_cell_volume`	Must be present and of type numb.
CELL_002,TYPE_026	`_cell_formula_units_Z`	Must be present and of type numb.
EXPT_001,TYPE_027	`_exptl_crystal_density_diffrn`	Must be present (not powder) and of type numb.
EXPT_002,EXPT_003 TYPE_028,TYPE_029	`_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.
DIFF_001,DIFF_101 DIFF_102,TYPE_030	`_diffrn_radiation_type`	Must be present and of type char.
DIFF_002,TYPE_031	`_diffrn_radiation_wavelength`	Must be present and of type numb.
CELL_003,TYPE_032	`_cell_measurement_reflns_used`	Must be present (not area/powder) and a number.
CELL_004,CELL_005 CELL_101 TYPE_033,TYPE_034	`_cell_measurement_theta_min _cell_measurement_theta_max`	Must be present (not area/powder) and of type numb.
CELL_006,TYPE_035	`_cell_measurement_temperature`	Must be present and of type numb.
EXPT_004,TYPE_036	`_exptl_absorpt_coefficient_mu`	Must be present (not powder) and of type numb.
EXPT_005,TYPE_037	`_exptl_crystal_description`	Must be present (not powder) and be of type char.
EXPT_006,TYPE_038 EXPT_007,TYPE_138 EXPT_008,TYPE_238 EXPT_108,TYPE_338	`_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.
EXPT_010,TYPE_039 EXPT_110,EXPT_111 EXPT_112	`_exptl_crystal_colour`	Must be present and of type char.
DIFF_003,DIFF_004 TYPE_041,TYPE_042	`_diffrn_measurement_device_type _diffrn_measurement_device (old)`	Must be present and of type char.
DIFF_005,TYPE_043	`_diffrn_measurement_method`	Must be present (not powder) and of type char.
DIFF_006,TYPE_044	`_diffrn_detector_area_resol_mean`	Must be a number and should be present for a papers.
EXPT_011,EXPT_101 EXPT_102,EXPT_103 TYPE_045,TYPE_046 EXPT_013,TYPE_047 EXPT_014,TYPE_048	`_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.
DIFF_007,TYPE_049	`_diffrn_reflns_number`	Must be present (not powder) and a number.
REFL_001,TYPE_050	`_reflns_number_total`	Must be present (not powder) and a number.
REFL_002,TYPE_051 REFL_003,TYPE_052	`_reflns_number_gt _reflns_number_observed(old)`	Must be present (not powder) and a number.
REFL_004,TYPE_053 REFL_005,TYPE_054	`_reflns_threshold_expression _reflns_observed_criterion(old)`	Must be present (not powder) and of type char.
DIFF_008,TYPE_055	`_diffrn_reflns_theta_max`	Must be present (not powder) and of type numb.
DIFF_012,TYPE_059	`_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.
DIFF_013,TYPE_060 DIFF_014,TYPE_061 DIFF_015,TYPE_062 DIFF_016,TYPE_063 DIFF_017,TYPE_064 DIFF_018,TYPE_065	`_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 (not powder) and numbers.
DIFF_019,TYPE_066	`_diffrn_standards_number`	Must be present (not area/powder) and a number.
DIFF_020 TYPE_067,TYPE_068	`_diffrn_standards_interval_count _diffrn_standards_interval_time`	One of these must be present (not area/powder) and must be numbers.
DIFF_022,TYPE_069	`_diffrn_standards_decay_%`	Must be present (not powder) and a number.
REFI_001,TYPE_070 REFI_101,REFI_102	`_refine_ls_structure_factor_coef`	Must be present and of type char.
REFI_003,TYPE_071 REFI_004,TYPE_072	`_refine_ls_R_factor_gt _refine_ls_R_factor_obs (old)`	Must be present (not powder) and of type numb.
REFI_005,TYPE_073 REFI_006,TYPE_074	`_refine_ls_wR_factor_ref _refine_ls_wR_factor_obs (old)`	Must be present (not powder) and of type numb.
REFI_007,TYPE_075 REFI_008,TYPE_076	`_refine_ls_goodness_of_fit_ref _refine_ls_goodness_of_fit_obs(old)`	Must be present (not powder) and of type numb.
REFI_009,TYPE_077 REFI_010,TYPE_078	`_refine_ls_number_reflns _refine_ls_number_parameters`	Must be present (not powder) and of type numb.
REFI_011,TYPE_079 REFI_201,REFI_202	`_refine_ls_weighting_scheme`	Must be present (not powder) and of type char.
REFI_013,TYPE_080 REFI_113	`_refine_ls_weighting_details`	Should be present and of type char.
REFI_014,TYPE_081 REFI_114,REFI_115	`_refine_ls_hydrogen_treatment`	Must be present if hydrogen present and of type numb.
REFI_015,TYPE_082 REFI_016,TYPE_083	`_refine_ls_shift/su_max _refine_ls_shift/esd_max(old)`	Must be present (not powder) and of type numb.
REFI_017,TYPE_084 REFI_018,TYPE_085 REFI_118	`_refine_diff_density_max _refine_diff_density_min`	Must be present (not powder) and of type numb.
REFI_019,TYPE_086 REFI_020	`_refine_ls_extinction_method _refine_ls_extinction_coef`	If one is present, so must the other.
REFI_021,TYPE_088	`_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_002,TYPE_100	`_atom_site_label`	Should always be present and of type char.
ATOM_003,TYPE_101 ATOM_004,TYPE_102 ATOM_005,TYPE_103	`_atom_site_fract_x _atom_site_fract_y _atom_site_fract_z`	Should always be present and of type numb.
ATOM_006,TYPE_104	`_atom_site_U_iso_or_equiv`	Should always be present and of type char.
ATOM_007,TYPE_105	`_atom_site_aniso_label`	Should always be present (not powder) and of type char.
ATOM_008,TYPE_106 ATOM_009,TYPE_107 ATOM_010,TYPE_108 ATOM_011,TYPE_109 ATOM_012,TYPE_110 ATOM_013,TYPE_111	`_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_001,TYPE_112 GEOM_002,TYPE_113	`_geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2`	Should always be present and of type char.
GEOM_003,TYPE_114	`_geom_bond_distance`	Should always be present and of type numb.
GEOM_005,TYPE_116 GEOM_006,TYPE_117 GEOM_007,TYPE_118	`_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_008,TYPE_119	`_geom_angle`	Should always be present and of type numb.