Alert level A
CHEM003_ALERT_1_A _chemical_formula_weight is missing
Chemical formula mass (Da).
The following tests will not be performed.
CHEMW_01,CHEMW_02,CHEMW_03,DENSD_01
SYMM001_ALERT_1_A _symmetry_cell_setting is missing
The cell setting should be one of the following
* triclinic
* monoclinic
* orthorhombic
* tetragonal
* rhombohedral
* trigonal
* hexagonal
* cubic
The following tests will not be performed.
SYMMS_01,SYMMS_02
CELL002_ALERT_1_A _cell_formula_units_Z is missing
Number of formulae per unit cell.
The following tests will not be performed.
ABSMU_01,CELLZ_01,DENSD_01
EXPT001_ALERT_1_A _exptl_crystal_density_diffrn is missing
Density calculated from unit cell and contents (Mg m-3).
The following tests will not be performed.
DENSD_01,DENSX_01
DIFF001_ALERT_1_A _diffrn_radiation_type is missing
The radiation type should contain one of the following
* 'Cu K\a'
* 'Mo K\a'
* 'Ag K\a'
* neutron
* synchrotron
The following tests will not be performed.
ABSMU_01,ABSTM_02,CRYSS_01,RADNW_01
DIFF002_ALERT_1_A _diffrn_radiation_wavelength is missing
Radiation wavelength (A).
The following tests will not be performed.
RADNW_01,REFLT_03,REFNR_01,THETM_01
CELL003_ALERT_1_A _cell_measurement_reflns_used is missing
Number of reflections used to measure unit cell.
CELL004_ALERT_1_A _cell_measurement_theta_min is missing
Minimum theta of reflections used to measure unit cell.
The following tests will not be performed.
CELLT_01
CELL005_ALERT_1_A _cell_measurement_theta_max is missing
Maximum theta of reflections used to measure unit cell.
The following tests will not be performed.
CELLT_01
CELL006_ALERT_1_A _cell_measurement_temperature is missing
Measurement temperature (K).
The following tests will not be performed.
CELLK_01
EXPT004_ALERT_1_A _exptl_absorpt_coefficient_mu is missing
Linear absorption coefficient (mm-1).
The following tests will not be performed.
ABSMU_01,ABSTM_02
EXPT005_ALERT_1_A _exptl_crystal_description is missing
Crystal habit description.
The following tests will not be performed.
CRYSR_01
EXPT009_ALERT_1_A No crystal dimensions have been given.
The following tests will not be performed.
CRYSS_01,CRYSS_02
EXPT108_ALERT_1_A The magnitudes of the crystal dimensions do not
match the min, mid and max definitions
EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing
Crystal colour.
The following tests will not be performed.
CRYSC_01
DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing
Diffractometer make and type. Replaces _diffrn_measurement_type.
DIFF005_ALERT_1_A _diffrn_measurement_method is missing
Mode of intensity measurement and scan.
DIFF007_ALERT_1_A _diffrn_reflns_number is missing
Total number of reflections measured.
The following tests will not be performed.
REFLG_01,REFLT_01
REFL001_ALERT_1_A _reflns_number_total is missing
Number of symmetry-independent reflections.
The following tests will not be performed.
REFLT_01,REFLT_02,REFLT_03,REFNR_01
REFL002_ALERT_1_A _reflns_number_gt is missing
Number of reflections > sigma threshold.
The following tests will not be performed.
REFLG_01,REFLT_02
REFL004_ALERT_1_A _reflns_threshold_expression is missing
Sigma expression for F, F2 or I threshold.
The following tests will not be performed.
REFLE_01
DIFF008_ALERT_1_A _diffrn_reflns_theta_max is missing
Maximum theta of measured reflections.
The following tests will not be performed
REFLT_03,REFNR_01,THETM_01
DIFF013_ALERT_1_A _diffrn_reflns_limit_h_min is missing
Minimum h index of measured data.
The following tests will not be performed
REFLL_01
DIFF014_ALERT_1_A _diffrn_reflns_limit_h_max is missing
Maximum h index of measured data.
The following tests will not be performed
REFLL_01
DIFF015_ALERT_1_A _diffrn_reflns_limit_k_min is missing
Minimum k index of measured data.
The following tests will not be performed
REFLL_01
DIFF016_ALERT_1_A _diffrn_reflns_limit_k_max is missing
Maximum k index of measured data.
The following tests will not be performed
REFLL_01
DIFF017_ALERT_1_A _diffrn_reflns_limit_l_min is missing
Minimum l index of measured data.
The following tests will not be performed
REFLL_01
DIFF018_ALERT_1_A _diffrn_reflns_limit_l_max is missing
Maximum l index of measured data.
The following tests will not be performed
REFLL_01
DIFF019_ALERT_1_A _diffrn_standards_number is missing
Number of standards used in measurement.
DIFF020_ALERT_1_A _diffrn_standards_interval_count and
_diffrn_standards_interval_time are missing. Number of measurements
between standards or time (min) between standards.
DIFF022_ALERT_1_A _diffrn_standards_decay_% is missing
Percentage decrease in standards intensity.
REFI001_ALERT_1_A _refine_ls_structure_factor_coef is missing
The structure factor coefficient should be one of the following
* Inet
* Fsqd
* F
The following tests will not be performed
FCOEF_01
REFI003_ALERT_1_A _refine_ls_R_factor_gt is missing
R factor of F for reflections > threshold.
The following tests will not be performed
RFACG_01
REFI005_ALERT_1_A _refine_ls_wR_factor_ref is missing
R factor of coefficient for refinement reflections.
The following tests will not be performed
RFACR_01
REFI007_ALERT_1_A _refine_ls_goodness_of_fit_ref is missing
Goodness of fit S for refinement reflections.
The following tests will not be performed
GOODF_01
REFI009_ALERT_1_A _refine_ls_number_reflns is missing
Number of reflections used in refinement.
The following test will not be performed
REFNR_01
REFI010_ALERT_1_A _refine_ls_number_parameters is missing
Number of parameters refined.
The following tests will not be performed
REFNR_01
REFI011_ALERT_1_A _refine_ls_weighting_scheme is missing
The weighting scheme should be one of the following
* sigma
* calc
The following tests will not be performed
WEIGH_01
REFI015_ALERT_1_A _refine_ls_shift/su_max is missing
Maximum shift/s.u. ratio after final refinement cycle.
The following tests will not be performed
SHFSU_01
REFI017_ALERT_1_A _refine_diff_density_max is missing
Maximum value of final difference map (e A-3).
The following tests will not be performed
DIFMN_01,DIFMX_01,DIFMX_02
REFI018_ALERT_1_A _refine_diff_density_min is missing
Minimum value of final difference map (e A-3).
The following tests will not be performed
DIFMN_01,DIFMN_02,DIFMN_03
ATOM006_ALERT_1_A _atom_site_U_iso_or_equiv is missing
Isotropic atomic displacement paramter, or equivalent from
anisotropic atomic displacement parameters.
ATOM007_ALERT_1_A _atom_site_aniso_label is missing
Unique label identifying the atom site.
GEOM001_ALERT_1_A _geom_bond_atom_site_label_1 is missing
Label identifying the atom site 1.
GEOM003_ALERT_1_A _geom_bond_distance is missing
Distance between atom sites 1 and 2.
GEOM006_ALERT_1_A _geom_angle_atom_site_label_2 is missing
Label identifying the atom site 2.
ABSTY01_ALERT_1_A The absorption correction should be one of the following
* none
* analytical
* integration
* numerical
* gaussian
* empirical
* psi-scan
* multi-scan
* refdelf
* sphere
* cylinder
PLAT025_ALERT_1_A Hmin..Lmax Data Incomplete or Missing .......... ?
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 0.00 Deg.
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.00
PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 0.00
PLAT044_ALERT_1_A Calculated and Reported Dx Differ .............. ?
PLAT050_ALERT_1_A Absorption Coefficient mu Missing .............. ?
PLAT081_ALERT_1_A No Maximum Shift/Error Given ................... ?
PLAT086_ALERT_2_A Unsatisfactory S Value (Too Low or Not Given) .. 0.00
PLAT197_ALERT_1_A Missing _cell_measurement_temperature .......... ?
Alert level B
CHEMS01_ALERT_1_B The sum formula contains an invalid character.
WARNING - The character ( is not allowed in the _chemical_formula_su
CHEMS01_ALERT_1_B The sum formula contains an invalid character.
WARNING - The character ) is not allowed in the _chemical_formula_su
CHEMS01_ALERT_1_B The sum formula contains elements in the wrong order.
Na precedes Fe
Sequence must be C, H, then alphabetical.
CHEMS01_ALERT_1_B The sum formula contains elements in the wrong order.
Mn precedes Mg
Sequence must be C, H, then alphabetical.
CHEMS01_ALERT_1_B The sum formula contains elements in the wrong order.
Mg precedes Ca
Sequence must be C, H, then alphabetical.
CHEMS01_ALERT_1_B The sum formula contains elements in the wrong order.
P precedes O
Sequence must be C, H, then alphabetical.
Alert level C
ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without
a literature citation. This should be contained in the
_exptl_absorpt_process_details field.
Absorption correction given as Not Given
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.00 Ratio
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ?
PLAT128_ALERT_4_C Non-standard setting of Space group Pnma .... Pmnb
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) ..... 0 Ang.
PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) ..... 0 Ang.
PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) ..... 0 Ang.
PLAT151_ALERT_1_C No su (esd) Given on Volume .................... ?
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... O3
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... O3
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... O3
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 1
PLAT301_ALERT_3_C Main Residue Disorder ......................... 18.00 Perc.
56 ALERT level A = In general: serious problem 6 ALERT level B = Potentially serious problem 15 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 63 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Alert level G
PUBL013_ALERT_1_G The _publ_section_comment (discussion of study) is
missing. This is required for a full paper submission (but is
optional for an electronic paper).
PUBL017_ALERT_1_G The _publ_section_references section is missing or
empty.
