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.
PUBL_017 _publ_section_references Should be present and not empty.
PUBL_018,PUBL_019,
PUBL_020,PUBL_021
_publ_contact_author_name
_publ_contact_author_address
This test has failed due to what is probably an incorrectly formatted
author/address loop. Usual errors encountered in this loop are due to an
incorrect number of elements being given in the loop, or misuse of ;
(semi-colon) delimiters in order to get the CIF to pass checkCIF. If there
are no footnotes to be included in the author/address loop then the loop
should have the form as below,

loop_
_publ_author_name
_publ_author_address
'Bowes, Katharine F.' # Format is 'Surname, Firstnames'
;
School of Chemistry
University of St Andrews
St Andrews
Fife KY16 9ST
Scotland
;

'Ferguson, George'
; Department of Chemistry
University of Guelph
Guelph
Ontario
Canada N1G 2W1
;


When footnotes are required, then the format is as below. Note the use of . as
a placeholder for entries not requiring a footnote.

loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'Bowes, Katharine F.' . # Note . as placeholder
;
School of Chemistry
University of St Andrews
St Andrews
Fife KY16 9ST
Scotland
;

'Ferguson, George'
;
Permanent address: Department of Chemistry
University of Guelph
Guelph
Ontario
Canada N1G 2W1
;
;
School of Chemistry
University of St Andrews
St Andrews
Fife KY16 9ST
Scotland
;

'Lough, Alan J.' .
;
Lash Miller Chemical Laboratories
University of Toronto
Toronto
Ontario
Canada M5S 3H6
;
PUBL_024 Large number of authors. The number of authors is greater than 6. Please specify the
role of each of the co-authors for your paper.

The co-authors of a paper should be all those who have made
significant scientific contributions to the work reported and
who share responsibility and accountability for the results.
An administrative, or similar, relationship to the work does
not of itself qualify a person for co-authorship.
/td>
PUBL_022 Mismatched subscript operators. A line has been found with mismatched subscript operators(~).
If you require a single ~ (tilde) then this must be escaped with a \.
e.g. the time taken was \~ 3 seconds.
Otherwise there should be pairs of matching ~, e.g. C~3~H~8~O
which would signify C3H8O.
PUBL_023 Mismatched superscript operators. A line has been found with mismatched superscript operators(^).
If you require a single ^ (caret) then this must be escaped with a \. i.e. \^
Otherwise there should be pairs of matching ^, e.g. ^12^C
which would signify 12C.
PUBL_025 _publ_section_comment _publ_section_comment is more than 400 words.
For Acta Crystallographica Section E the Comment section
is usually expected to be no more than 400 words. Please
shorten your Comment if you intend to submit to Section E.
This limit does not apply to Acta Crystallographica Section C.
PUBL_026 _publ_section_comment _publ_section_comment is less than 200 words.
For Acta Crystallographica Section C the Comment section
is usually expected to be longer than 200 words. Please
refer to the Notes for Authors for more details.
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 area detector 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.
REFI_023,REFI_024 _refine_diff_density_max
_refine_diff_density_min
Powder papers should have these present.
POWD_001 _refine_ls_goodness_of_fit_all
_pd_proc_ls_prof_wR_factor
At least one of these should be present for a powder paper.
POWD_002 _refine_ls_goodness_of_fit_all Should be present for a powder paper.
POWD_003 _pd_proc_ls_prof_wR_factor Should be present for a powder paper.
POWD_004 _refine_ls_R_factor_all
_refine_ls_R_Fsqd_factor
_refine_ls_R_I_factor
At least one of these should always be present for a powder paper.
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.