Test name |
Type |
Purpose |

ABSMU01 |
1 | To check that _exptl_absorpt_coefficient_mu value is consistent with the cell contents. |

ABSTY01 |
1 | To check that _exptl_absorpt_correction_type is one of the recognised keywords. |

ABSTY02 |
1 | To check that _exptl_absorpt_correction_type contains some reference text. |

ABSTY03 |
1 | To check that _exptl_absorpt_correction_type is appropriate. |

CELLK01 |
1 | To check that _cell_measurement_temperature has the correct units ie. Kelvin rather than Celsius. |

CELLT01 |
1 | To check that _cell_measurement_theta_min is less than _cell_measurement_theta_max. |

CELLV01 |
1 | To check that the _cell_volume matches _cell_length_ and _cell_angle_ values. |

CELLV02 |
1 | To check that the _cell_volume su matches _cell_length_ and _cell_angle_ su values. |

CELLZ01 |
1 | To check that the cell contents calculated from _chemical_formula_sum and _cell_formula_units_Z matches that from the atom sites present in the _atom_site_ list and the _symmetry_ information. |

CHEMS01 |
1 | To check that the _chemical_formula_sum is properly constructed. i.e. C H followed by alphabetic. |

CHEMS02 |
1 | To check that the stated category _publ_requested_category is consistent with the chemical formula of the compound. |

CHEMW01 |
1 | To check that the _chemical_formula_weight matches that calculated for the _chemical_formula_sum. |

CHEMW03 |
2 | To check that the _chemical_formula_weight matches that calculated for the atomic content data from the two lists, _atom_site_ and _atom_type_, using the number of formula units per cell and the number of symmetry equivalent positions {NSYM from procedure SM}. |

CRYSC01 |
1 | To check that _exptl_crystal_colour is consistent with expected colour code combinations. |

CRYSR01 |
1 | To check that the radius of the crystal is given for a spherical or cylindrical crystal. |

CRYSS01 |
1 | To check that _exptl_crystal_size_min value is consistent with _exptl_crystal_size_mid and _exptl_crystal_size_max. |

CRYSS02 |
3 | To check that the values of _exptl_crystal_size_* are not larger than expected. |

DENSD01 |
1 | To check that the _exptl_crystal_density_diffrn matches the _cell_volume and _chemical_formula_weight values. |

DENSX01 |
1 | To check that the _exptl_crystal_density_meas matches the _exptl_crystal_density_diffrn. |

DIFMN01 |
1 | To check that _refine_diff_density_min is less than _refine_diff_density_max. |

DIFMN02 |
2 | To check that _refine_diff_density_min is within expected limits. |

DIFMN03 |
1 | To check that if _refine_diff_density_min is not within expected limits that the adjacent site is identified. |

DIFMX01 |
2 | To check that _refine_diff_density_max is within expected limits. |

DIFMX02 |
1 | To check that if _refine_diff_density_max is not within expected limits that the adjacent site is identified. |

FCOEF01 |
1 | Check that the value of _refine_ls_structure_factor_coef is recognised. |

FORMU01 |
1/2 | To check that the total sum formulae derived from the _chemical_formula_sum _chemical_formula_moiety, _atom_site_ and _atom_type_ data all match. |

GOODF01 |
1/2 | To check that _refine_ls_goodness_of_fit_ref is within expected limits. |

HYDTR01 |
1 | Check that the value of _refine_ls_hydrogen_treatment is recognised. |

PLAT002 |
2 | Report number of atom sites with distance/angle restraints |

PLAT003 |
2 | Report number of non-H atoms with Uiso or Uij restraints |

PLAT004 |
5 | Report Dimensionality of polymer |

PLAT005 |
5 | Check for refinement instruction file |

PLAT006 |
5 | Check for Extinction parameter refinement |

PLAT007 |
5 | Report on unrefined D-H atoms |

PLAT011 |
1 | Test for any ATOMS found in CIF |

PLAT012 |
1 | Check for valid _shelx_res_checksum |

PLAT013 |
1 | Check for _shelx_hkl_checksum |

PLAT014 |
1 | Check for _shelxl_fab_checksum |

PLAT016 |
5 | Check for refinement FAB file (SHELXL20xy) |

PLAT017 |
1 | Check the Consistency of Scattering Type |

PLAT018 |
1 | Check _diffrn_measured_fraction_theta_max and full identical |

PLAT019 |
1 | Check _diffrn_measured_fraction_theta_max/full consistency |

PLAT020 |
3 | Check Rint |

PLAT021 |
4 | Check Expected number of Reflections (Max = 1 Centro, 2 - non-centro) |

PLAT022 |
3 | Check Expected number of Reflections (completeness) |

PLAT023 |
3 | Check Theta-Max |

PLAT024 |
4 | Check for required Friedel pair averaging Z<=Si (Obsolete 1/1/2011) |

PLAT025 |
1 | Check for Hmin..Lmax |

PLAT026 |
3 | Check for a weak data set |

PLAT027 |
3 | Check _diffrn_reflns_theta_full |

PLAT028 |
3 | Check the reported _diffrn_measured_fraction_theta_max |

PLAT029 |
3 | Check the reported _diffrn_measured_fraction_theta_full |

PLAT030 |
1 | Check _diffrn_reflns_number >= reflns_number_total |

PLAT031 |
4 | Check need for Extinction Correction Parameter |

PLAT032 |
4 | Check s.u. Flack Parameter |

PLAT033 |
4 | Check Flack Parameter value |

PLAT034 |
1 | Check for Flack parameter value specified Z>Si, non-centro |

PLAT035 |
1 | Check for _chemical_absolute_configuration |

PLAT036 |
1 | Check for missing Flack Parameter s.u. |

PLAT037 |
1 | Check _diffrn_reflns_theta_full |

PLAT038 |
1 | Check _diffrn_measured_fraction_theta_max |

PLAT039 |
1 | Check _diffrn_measured_fraction_theta_full |

PLAT040 |
1 | Test for H-atoms [0,1] |

PLAT041 |
1 | Test SumFormula |

PLAT042 |
1 | Test MoietyFormula |

PLAT043 |
1 | Test for MolWeight |

PLAT044 |
1 | Check Reported with calculated density |

PLAT045 |
1 | Check Reported and Calculated Z |

PLAT046 |
1 | Check Reported Density with calculated density from Z*MW |

PLAT047 |
1 | Test SumFormula Given |

PLAT048 |
1 | Test MoietyFormula Given |

PLAT049 |
1 | Check Calculated Density .GT. 1.0 |

PLAT050 |
1 | Test for mu given [0,1] |

PLAT051 |
1 | Test for difference mu(cif) with mu(calc) [%] |

PLAT052 |
1 | Test for specification absorption correction method [0,1] |

PLAT053 |
1 | Test for specification xtal_dimension_min [0,1] |

PLAT054 |
1 | Test for specification xtal_dimension_mid [0,1] |

PLAT055 |
1 | Test for specification xtal_dimension_max [0,1] |

PLAT056 |
1 | Test for specification xtal_radius [0,1] |

PLAT057 |
3 | Test for correction for absorption needed |

PLAT058 |
1 | Test for specification Tmax [0,1] |

PLAT059 |
1 | Test for specification Tmin [0,1] |

PLAT060 |
4 | RR Test |

PLAT061 |
4 | RR' Test |

PLAT062 |
4 | Rescale Tmin & Tmax |

PLAT063 |
4 | Test for Crystal Size |

PLAT064 |
1 | Test for T(max) .GE. T(min) |

PLAT065 |
3 | Test for applicability of (semi-)empirical abs.corr. [0,1] |

PLAT066 |
1 | Test whether Predicted and Reported Transmission Ranges are Identical |

PLAT067 |
1 | Insure that minimum dimension less max dimension |

PLAT068 |
1 | Test for F000 Calc/Reported difference |

PLAT070 |
1 | Test for duplicate labels |

PLAT071 |
1 | Test for uninterpretable labels |

PLAT072 |
2 | Test for extreme first weighting parameter (SHELXL) |

PLAT073 |
1 | Test for inconsistency 'constr' versus 'H-Atoms refined' |

PLAT074 |
1 | Test for Occupancy equal 0.0 |

PLAT075 |
1 | Test for Occupancy greater than 1.0 |

PLAT076 |
1 | Test for Occupancy less than 1.0 for atom on special position |

PLAT077 |
4 | Test for Non-Integral # of atoms in Unit Cell |

PLAT078 |
1 | Test for inconsistency 'geom' versus 'no H-Atoms' |

PLAT079 |
1 | Test for inconsistency 'mixed' versus 'no H-Atoms' |

PLAT080 |
2 | Test maximum shift/error |

PLAT082 |
2 | Test for reasonable R1 |

PLAT083 |
2 | Test for extreme second weighting parameter (SHELXL) |

PLAT084 |
3 | Test for reasonable wR2 |

PLAT085 |
2 | Test for default SHELXL weighting scheme |

PLAT086 |
2 | Test for reasonable S (Too Low) |

PLAT087 |
2 | Test for reasonable S (Too High) |

PLAT088 |
3 | Test for reasonable Data / parameter ratio (centro) |

PLAT089 |
3 | Test for reasonable Data / parameter ratio (non-centro) (Zmax < 18) |

PLAT090 |
3 | Test for reasonable Data / parameter ratio (non-centro) (ZMAX > 18) |

PLAT091 |
1 | Test for 'No-wavelength given' |

PLAT092 |
4 | Test for wavelength type [Cu,Ga,Mo,Ag] |

PLAT093 |
1 | Test for inconsistency 'mixed' versus 'no refined H positions' |

PLAT094 |
2 | Test for maximum/minimum residual density ratio |

PLAT095 |
1 | Test for residual density maximum given [0,1] |

PLAT096 |
1 | Test for residual density minimum given [0,1] |

PLAT097 |
2 | Test maximum residual density (Reported) |

PLAT098 |
2 | Test for minimum residual density (Reported) |

PLAT099 |
1 | Test for minimum residual density greater zero [0, 1] |

PLAT104 |
1 | Test for additional translational symmetry [0, 1] |

PLAT110 |
2 | Test for additional translational symmetry [0, 1] |

PLAT111 |
2 | Test for additional centre of symmetry [0, 100] |

PLAT112 |
2 | Test for additional symmetry [0, 1] |

PLAT113 |
2 | Report New space-group suggested by ADDSYM |

PLAT114 |
2 | Report on ADDSYM problem |

PLAT115 |
5 | Test for non-crystallographic centre of symmetry [0, 100] |

PLAT119 |
1 | Report Problem with symmetry operator syntax |

PLAT120 |
1 | Test for consistent _symmetry_space_group_name_H-M and Symm Opp |

PLAT121 |
1 | Test for valid _symmetry_space_group_name_H-M |

PLAT122 |
1 | Test for ? _symmetry_space_group_name_H-M |

PLAT123 |
1 | Test for Interpretable Space Group Symmetry |

PLAT124 |
1 | Test for _symmetry_equiv_pos_as_xyz present |

PLAT125 |
4 | Test for ? _symmetry_space_group_name_Hall |

PLAT126 |
1 | Test for _symmetry_space_group_name_Hall error |

PLAT127 |
1 | Test for _symmetry_space_group_name_Hall consistency |

PLAT128 |
4 | Test for non-standard space_group settings |

PLAT129 |
4 | Test for unusual non-standard Space group name |

PLAT130 |
1 | Test for Cubic: a = b = c |

PLAT131 |
1 | Test for Cubic: alpha = beta = gamma = 90 |

PLAT132 |
1 | Test for Trigonal/Hexagonal : a = b |

PLAT133 |
1 | Test for Trigonal/Hexagonal : alpha = beta = 90 |

PLAT134 |
1 | Test for Trigonal/Hexagonal : gamma = 120 |

PLAT135 |
1 | Test for Tetragonal: a = b |

PLAT136 |
1 | Test for Tetragonal: alpha = beta = gamma = 90 |

PLAT137 |
1 | Test for Orthorhombic: alpha = beta = gamma = 90 |

PLAT138 |
1 | Test for Monoclinic more than 1 angle off 90 degrees |

PLAT139 |
1 | Test for Rhombohedral a = b = c |

PLAT140 |
1 | Test for Rhombohedral alpha = beta = gamma |

PLAT141 |
4 | s.u. on a - axis small or missing |

PLAT142 |
4 | s.u. on b - axis small or missing |

PLAT143 |
4 | s.u. on c - axis small or missing |

PLAT144 |
4 | s.u. on alpha small or missing |

PLAT145 |
4 | s.u. on beta small or missing |

PLAT146 |
4 | s.u. on gamma small or missing |

PLAT147 |
1 | s.u. on symmetry restricted cell angle |

PLAT148 |
3 | s.u. on a,b, or c - axis too large |

PLAT149 |
3 | s.u. on alpha, beta or gamma too large |

PLAT150 |
1 | Check Volume |

PLAT151 |
1 | Check for s.u. on Volume |

PLAT152 |
1 | Check for consistency of s.u. on Volume and cell parameters |

PLAT153 |
1 | test for equal axial s.u.'s |

PLAT154 |
1 | test for equal cell angle s.u.'s |

PLAT155 |
4 | Check for reduced cell aP |

PLAT156 |
4 | Check for non-standard axial order |

PLAT157 |
4 | Check for non-standard monoclinic beta angle less 90 Degrees. |

PLAT158 |
4 | Check for standard reduced cell |

PLAT161 |
4 | Missing x-coordinate s.u. |

PLAT162 |
4 | Missing y-coordinate s.u. |

PLAT163 |
4 | Missing z-coordinate s.u. |

PLAT164 |
4 | Check for Refined C-H H-Atoms |

PLAT165 |
3 | Check for R-flagged Non-H Atoms |

PLAT166 |
4 | Check for calc flagged atoms with s.u.'s on coordinates |

PLAT169 |
4 | Check for AFIX 1 Record(s) in CIF-Embedded shelxl.res |

PLAT170 |
4 | Check for sufficient data in in Atom data loop |

PLAT171 |
4 | Check for EADP Record(s) in CIF-Embedded shelxl.res |

PLAT172 |
4 | Check for DFIX Record(s) in CIF-Embedded shelxl.res |

PLAT173 |
4 | Check for DANG Record(s) in CIF-Embedded shelxl.res |

PLAT174 |
4 | Check for FLAT Record(s) in CIF-Embedded shelxl.res |

PLAT175 |
4 | Check for SAME Record(s) in CIF-Embedded shelxl.res |

PLAT176 |
4 | Check for SADI Record(s) in CIF-Embedded shelxl.res |

PLAT177 |
4 | Check for DELU Record(s) in CIF-Embedded shelxl.res |

PLAT178 |
4 | Check for SIMU Record(s) in CIF-Embedded shelxl.res |

PLAT179 |
4 | Check for CHIV Record(s) in CIF-Embedded shelxl.res |

PLAT180 |
4 | Check Rounding of Cell Axes and Angles |

PLAT181 |
1 | Check for all angles exactly 90 degrees in monoclinic |

PLAT182 |
1 | Check for at least one s.u. greater than zero in monoclinic |

PLAT183 |
1 | Check for _cell_measured_reflns_used value reported |

PLAT184 |
1 | Check for _cell_measured_theta_min value reported |

PLAT185 |
1 | Check for _cell_measured_theta_max value reported |

PLAT186 |
4 | Check for ISOR Record(s) in CIF-Embedded shelxl.res |

PLAT187 |
4 | Check for RIGU Record(s) in CIF-Embedded shelxl.res |

PLAT193 |
1 | Test for consistency of cell & diffraction temperatures |

PLAT197 |
1 | Test for specification of unitcell measurement temperature |

PLAT198 |
1 | Test for specification of Datacollection temperature |

PLAT199 |
1 | Test for SHELXL Roomtemperature Default (Cell) |

PLAT200 |
1 | Test for SHELXL Roomtemperature Default (Datacollection) |

PLAT201 |
2 | Test for isotropic non-H atoms in main residue(s) |

PLAT202 |
3 | Test for isotropic non-H atoms in anion ? or solvent ? |

PLAT203 |
2 | Test for negative non-Hydrogen U(iso) |

PLAT210 |
3 | Test for 'all-isotropic adp(s) |

PLAT211 |
2 | Test for NPD ADP's (1.0) in main residue(s) |

PLAT212 |
2 | Test for NPD ADP's in anion? & solvent ? [0, 1] |

PLAT213 |
2 | Test ratio adp max/min in main residue(s) |

PLAT214 |
2 | Test ratio adp max/min in anion ? or solvent ? |

PLAT215 |
3 | Test for unusual disordered atom ADP in main residue |

PLAT216 |
3 | Test for unusual disordered atom ADP in minor residue |

PLAT217 |
1 | Test for Incomplete UIJ data |

PLAT218 |
3 | Test for Constrained Uij's |

PLAT220 |
2 | Test Ueq(max)/Ueq(Min) range for non-H atoms in non-solvent |

PLAT221 |
2 | Test Ueq(max)/Ueq(Min) range for non-H atoms in solvent |

PLAT222 |
3 | Test Uiso(max)/Uiso(Min) range for H atoms in non-solvent |

PLAT223 |
4 | Test Ueq(max)/Ueq(Min) range for H atoms in solvent |

PLAT224 |
1 | Test for difference in implicit and explicit U(eq) |

PLAT230 |
2 | Hirshfeld Rigid-Bond Test (Acta Cryst (1976),A32,239-244 |

PLAT231 |
4 | Hirshfeld Rigid-Bond Test (Acta Cryst (1976),A32,239-244 |

PLAT232 |
2 | Hirshfeld Rigid-Bond Test (Metal-X) (Acta Cryst (1976),A32,239-244 |

PLAT233 |
4 | Hirshfeld Rigid-Bond Test (Metal-X) (Acta Cryst (1976),A32,239-244 |

PLAT234 |
4 | Hirshfeld Rigid-Bond Test (Acta Cryst (1976),A32,239-244 |

PLAT241 |
2 | Test for unusually high U(eq) as compared with bonded neighbors |

PLAT242 |
2 | Test for Unusually Low U(eq) as compared with bonded neighbors |

PLAT243 |
4 | Test for unusually high solvent U(eq) as compared with bonded neighbors |

PLAT244 |
4 | Test for unusually low solvent U(eq) as compared with bonded neighbors |

PLAT245 |
2 | Test for unusually low H-U(eq) as compared with bonded atom |

PLAT250 |
2 | Test for unusual anisotropic average UIJ |

PLAT260 |
_260 .075 0.15 0.20 2 A 0 0 3 0 | Test for high average Ueq for residue |

PLAT300 |
4 | Test for Fixed Partial Occupancy |

PLAT301 |
3 | Test for main residue(s) disorder % |

PLAT302 |
4 | Test for (anion/solvent) disorder % |

PLAT303 |
2 | Test for more than 1 connection to Hydrogen Atoms |

PLAT304 |
4 | Test for non-integer number of atoms in residue |

PLAT305 |
2 | Test for isolated Hydrogen Atoms |

PLAT306 |
2 | Test for isolated Oxygen Atoms |

PLAT307 |
2 | Test for isolated Metal Atoms |

PLAT308 |
2 | Test for single bonded Metal Atoms |

PLAT309 |
2 | Test for single bonded Oxygen Atoms |

PLAT310 |
2 | Test for 'too close' (symmetry related) full weight atoms |

PLAT311 |
2 | Test for isolated Disordered Oxygen Atoms |

PLAT312 |
2 | Test for C=O-H |

PLAT313 |
2 | Test for O with three covalent bonds |

PLAT314 |
2 | Test for Metal-O-H angle of H2O |

PLAT316 |
2 | Check for too many H's on C in C=N bond in main residue(s) |

PLAT317 |
2 | Check for too many H's on C in C=N bond in Solvent/Ion (s) |

PLAT318 |
2 | Hybridisation Problem on N in main residue(s) |

PLAT319 |
2 | Hybridisation Problem on N in solvent/ion |

PLAT320 |
2 | Hybridisation Problem on C in main residue(s) |

PLAT321 |
2 | Hybridisation Problem on C in solvent/ion |

PLAT322 |
2 | Hybridisation Problem on non-C in main residue(s) |

PLAT323 |
2 | Hybridisation Problem on non-C in Solvent/Ion |

PLAT324 |
2 | Check for possibly missing H on coordinating X-N-X in main residue |

PLAT325 |
2 | Check for possibly missing H on coordinating X-N-X in solvent/anion |

PLAT326 |
2 | Check for possibly missing H on potentially sp3 Carbon |

PLAT327 |
2 | |

PLAT328 |
4 | Check for a possibly missing H on potentially sp3 Phosphorus |

PLAT330 |
2 | Check Average Phenyl C-C |

PLAT331 |
2 | Check Average Phenyl C-C |

PLAT332 |
2 | Check Phenyl C-C Range |

PLAT333 |
2 | Check Average in Multiple Substituted Benzene Type C-C |

PLAT334 |
2 | Check Average in Multiple Substituted Benzene Type C-C |

PLAT335 |
2 | Check Multiple Substituted Benzene Type C-C Range |

PLAT336 |
2 | Check Unusual Bond Distance |

PLAT338 |
4 | Check Average Torsion Angle in cyclo-hexane ring |

PLAT340 |
3 | Check Bond Precision for C-C in Light Atom Structures (Z(max) < 20) |

PLAT341 |
3 | Check Bond Precision for C-C in Structures (19 < Z(max) < 40) |

PLAT342 |
3 | Check Bond Precision for C-C in Structures (Z(max) > 39) |

PLAT343 |
2 | Hybridisation Problem on C in main residue(s) |

PLAT344 |
2 | Hybridisation Problem on C in solvent/ion |

PLAT350 |
3 | Test for short C - H (Angstrom Difference) XRAY: 0.96 NEUT 1.08 |

PLAT351 |
3 | Test for long C - H (Angstrom Difference) XRAY: 0.96 NEUT 1.08 |

PLAT352 |
3 | Test for short N - H (Angstrom Difference) XRAY: 0.87 NEUT 1.009 |

PLAT353 |
3 | Test for long N - H (Angstrom Difference) XRAY: 0.87 NEUT 1.009 |

PLAT354 |
3 | Test for short O - H (Angstrom Difference) XRAY: 0.82 NEUT 0.983 |

PLAT355 |
3 | Test for long O - H (Angstrom Difference) XRAY: 0.82 NEUT 0.983 |

PLAT360 |
2 | Test for short C4 - C4 (Angstrom Difference) XRAY: 1.54 |

PLAT361 |
2 | Test for long C4 - C4 (Angstrom Difference) XRAY: 1.54 |

PLAT362 |
2 | Test for short C4 - C3 (Angstrom Difference) XRAY: 1.52 |

PLAT363 |
2 | Test for long C4 - C3 (Angstrom Difference) XRAY: 1.52 |

PLAT364 |
2 | Test for short C4 - C2 (Angstrom Difference) XRAY: 1.46 |

PLAT365 |
2 | Test for long C4 - C2 (Angstrom Difference) XRAY: 1.46 |

PLAT366 |
2 | Test for short C? - C? (Angstrom Difference) XRAY: 1.50 |

PLAT367 |
2 | Test for long C? - C? (Angstrom Difference) XRAY: 1.50 |

PLAT368 |
2 | Test for short C3 - C3 (Angstrom Difference) XRAY: 1.34 |

PLAT369 |
2 | Test for long C3 - C3 (Angstrom Difference) XRAY: 1.34 |

PLAT370 |
2 | Test for short C3 - C2 (Angstrom Difference) XRAY: 1.31 |

PLAT371 |
2 | Test for long C3 - C2 (Angstrom Difference) XRAY: 1.31 |

PLAT372 |
2 | Test for short C2 - C2 (Angstrom Difference) XRAY: 1.25 |

PLAT373 |
2 | Test for long C2 - C2 (Angstrom Difference) XRAY: 1.25 |

PLAT374 |
2 | Test for long N - N Bond (> 1.45 Angstrom) |

PLAT375 |
2 | Test for C-O-H with large C-O Distance |

PLAT380 |
4 | Test for incorrectly Oriented Methyl Moiety |

PLAT390 |
3 | Test Methyl Moiety X-C-H Bond Angle |

PLAT391 |
3 | Test Methyl Moiety H-C-H Bond Angle |

PLAT395 |
2 | Test general X-O-Y Angle Value |

PLAT396 |
2 | Test Si-O-Si Angle Value |

PLAT397 |
2 | Test B-O-B Angle Value |

PLAT398 |
2 | Test C-O-C Angle Value |

PLAT410 |
2 | Test for short non-bonding intra H..H contacts |

PLAT411 |
2 | Test for short non-bonding inter H..H contacts |

PLAT412 |
2 | Test for short non-bonding intra H..H contacts (involving XH3) |

PLAT413 |
2 | Test for short non-bonding inter H..H contacts (involving XH3) |

PLAT414 |
2 | Test for short non-bonding intra D-H..H-X contacts |

PLAT415 |
2 | Test for short non-bonding inter D-H..H-X contacts |

PLAT416 |
2 | Test for short non-bonding intra D-H..H-D contacts |

PLAT417 |
2 | Test for short non-bonding inter D-H..H-D contacts |

PLAT420 |
2 | Test for D-H without acceptor |

PLAT430 |
2 | Test for short non-bonding inter D...A contacts |

PLAT431 |
2 | Test for short non-bonding inter HL...A contacts |

PLAT432 |
2 | Test for short non-bonding inter X...Y contacts |

PLAT433 |
4 | Test for short non-bonding minor..minor inter X...Y contacts |

PLAT434 |
2 | Test for short non-bonding inter HL...HL contacts |

PLAT480 |
4 | Test for too large H...A |

PLAT481 |
4 | Test for too large D...A |

PLAT482 |
4 | Test for too small D-H...A Angle |

PLAT601 |
2 | Test for (Unreported) solvent accessible voids |

PLAT602 |
2 | Test for TOO LARGE (Unreported) solvent accessible voids |

PLAT603 |
4 | Test for TOO LARGE Unit Cell for VOID search |

PLAT604 |
4 | Test for TOO Many VOIDS |

PLAT605 |
4 | Test for (Reported) solvent accessible voids |

PLAT606 |
4 | Test for TOO LARGE (Reported) solvent accessible voids |

PLAT607 |
4 | Test for Skipped VOID Test |

PLAT608 |
4 | Test for too many atoms for ADDSYM test as part of CheckCIF |

PLAT650 |
4 | Report the use of the SHELXL/SWAT Instruction |

PLAT660 |
1 | Test for radiation type specification |

PLAT701 |
1 | Test for consistency of Bonds and Coordinates in CIF |

PLAT702 |
1 | Test for consistency of Angles and Coordinates in CIF |

PLAT703 |
1 | Test for consistency of Torsions and Coordinates in CIF |

PLAT704 |
1 | Test for consistency of Contact Distances and Coordinates in CIF |

PLAT705 |
1 | Test for consistency of H-Bond D-H distances and Coordinates in CIF |

PLAT706 |
1 | Test for consistency of H-Bond H..A Distances and Coordinates in CIF |

PLAT707 |
1 | Test for consistency of H-Bond D..A Distances and Coordinates in CIF |

PLAT708 |
1 | Test for consistency of H-Bond D-H..A Angles and Coordinates in CIF |

PLAT710 |
4 | Test for Linear Torsions in CIF |

PLAT711 |
1 | Test for label problems for Bonds in CIF |

PLAT712 |
1 | Test for label problem for Angles in CIF |

PLAT713 |
1 | Test for label problem for Torsions in CIF |

PLAT714 |
1 | Test for label problem for Contact Distances in CIF |

PLAT715 |
1 | Test for label problem for H-Bond D-H distances in CIF |

PLAT716 |
1 | Test for label problem for H-Bond H..A Distances in CIF |

PLAT717 |
1 | Test for label problem for H-Bond D..A Distances in CIF |

PLAT718 |
1 | Test for label problem for H-Bond D-H..A Angles in CIF |

PLAT720 |
4 | Test for Unusual Labels |

PLAT721 |
1 | Test for consistency of Bonds and Coordinates in CIF |

PLAT722 |
1 | Test for consistency of Angles and Coordinates in CIF |

PLAT723 |
1 | Test for consistency of Torsions and Coordinates in CIF |

PLAT724 |
2 | Test for consistency of Contact Distances and Coordinates in CIF |

PLAT725 |
2 | Test for consistency of H-Bond D-H distances and Coordinates in CIF |

PLAT726 |
2 | Test for consistency of H-Bond H..A Distances and Coordinates in CIF |

PLAT727 |
1 | Test for consistency of H-Bond D..A Distances and Coordinates in CIF |

PLAT728 |
1 | Test for consistency of H-Bond D-H..A Angles and Coordinates in CIF |

PLAT731 |
1 | Test for consistency of Bond s.u.'s and Coordinate s.u.'s in CIF |

PLAT732 |
1 | Test for consistency of Angles and Coordinates in CIF s.u.'s |

PLAT733 |
1 | Test for consistency of Torsions and Coordinates in CIF s.u's |

PLAT734 |
1 | Test for consistency of Contact Distance s.u. and Coordinate s.u. in CIF |

PLAT735 |
1 | Test for consistency of H-Bond D-H distance s.u. and Coordinate s.u in CIF |

PLAT736 |
1 | Test for consistency of H-Bond H..A Distance s.u. and Coordinates in CIF |

PLAT737 |
1 | Test for consistency of H-Bond D..A Distance s.u. and Coordinates in CIF |

PLAT738 |
1 | Test for consistency of H-Bond D-H..A Angle and Coordinates in CIF s.u. |

PLAT741 |
1 | Test for missing Bond s.u. in CIF |

PLAT742 |
1 | Test for missing Angle s.u. in CIF |

PLAT743 |
1 | Test for missing Torsion s.u. in CIF |

PLAT744 |
1 | Test for missing Contact Distance s.u. in CIF |

PLAT745 |
1 | Test for missing H-Bond D-H distance s.u. in CIF |

PLAT746 |
1 | Test for missing H-Bond H..A Distance s.u. in CIF |

PLAT747 |
1 | Test for missing H-Bond D..A Distance s.u. in CIF |

PLAT748 |
1 | Test for missing H-Bond D-H..A Angle s.u. in CIF |

PLAT751 |
4 | Test for senseless Bond s.u. in CIF |

PLAT752 |
4 | Test for senseless Angle s.u. in CIF |

PLAT753 |
4 | Test for senseless Torsion s.u. in CIF |

PLAT754 |
4 | Test for senseless Contact Distance s.u. in CIF |

PLAT755 |
4 | Test for senseless H-Bond D-H distance s.u. in CIF |

PLAT756 |
4 | Test for senseless H-Bond H..A Distance s.u. in CIF |

PLAT757 |
4 | Test for senseless H-Bond D..A Distance s.u. in CIF |

PLAT758 |
4 | Test for Senseless H-Bond D-H..A Angle s.u. in CIF |

PLAT761 |
1 | Test for the presence of at least one X-H in the CIF |

PLAT762 |
1 | Test for at least one X-Y-H or H-Y-H entry in the CIF |

PLAT763 |
1 | Test for missing bonds in CIF |

PLAT764 |
4 | Test for overcomplete bonds in CIF |

PLAT770 |
2 | Test for suspect C-H bonds in CIF (Not caught otherwise) |

PLAT771 |
2 | Test for suspect N-H bonds in CIF (Not caught otherwise) |

PLAT772 |
2 | Test for suspect O-H bonds in CIF (Not caught otherwise) |

PLAT773 |
2 | Test for suspect C-C bonds in CIF (Not caught otherwise) |

PLAT774 |
1 | Test for too large / erroneous bond distance |

PLAT775 |
1 | Test for too large / erroneous Contact distance |

PLAT776 |
1 | Test for too large / erroneous H-Bond D-H distance |

PLAT779 |
4 | Test for suspect Angle in CIF (Not caught otherwise) |

PLAT780 |
1 | Test whether coordinates form a connected set |

PLAT781 |
1 | Test for Flack x value for Centrosymmetric space-group |

PLAT782 |
2 | Test for Unusual C-NO2 an C-CO2 moiety Bond geometry |

PLAT789 |
4 | Report the number of atoms with negative _atom_site_disorder_group # |

PLAT790 |
4 | Test Whether C.G. Residue in Unitcell Box |

PLAT791 |
4 | Check the absolute configuration of chiral atom in 'chiral' spgr |

PLAT792 |
1 | Check the absolute configuration of chiral atom in 'non-chiral' spgr |

PLAT793 |
4 | Check the absolute configuration of chiral atom in centrosymmetric spgr |

PLAT794 |
5 | Report the calculated 'Valence Bond' valency for metals |

PLAT798 |
4 | Test for Alphanumeric Label on coordinate record |

PLAT799 |
4 | Test for Alphanumeric Label on displacement par. record |

PLAT801 |
4 | Test for missing, incomplete or out-of-order Cell data |

PLAT802 |
4 | Test for Input lines longer than 80 Characters |

PLAT803 |
1 | Test for Loop problem in CIF-Read |

PLAT804 |
5 | Test for ARU-Pack Problem(s) in PLATON |

PLAT805 |
1 | Test for insufficient 'coordinate data' |

PLAT806 |
4 | Test for insufficient 'UIJ data' |

PLAT807 |
5 | Test for Maximum number of ATOMS Exceeded Problem |

PLAT808 |
5 | Test for Parseable SHELXL style Weighting scheme |

PLAT809 |
1 | Test the SHELXL style Weighting scheme |

PLAT810 |
5 | Test for Out-of-Memory Problem |

PLAT811 |
5 | Test for No ADDSYM Analysis |

PLAT812 |
5 | Test for ALIAS OVERFLOW |

PLAT813 |
1 | Test for insufficient data on HKLF record in CIF |

PLAT814 |
5 | Test fot (In)Commensurate Structure CIF |

PLAT820 |
5 | Report Read Problem in PLATON/PLA230 |

PLAT850 |
4 | Test for BASF/TWIN Problem in SHELXL |

PLAT860 |
3 | Test for restraints used in refinement |

PLAT868 |
4 | Report the Suppression of Olex2/_smtbx_masks use Related ALERTS |

PLAT869 |
4 | Report the Suppression of SQUEEZE use Related ALERTS |

PLAT870 |
4 | Report the Suppression of some Twinning Related ALERTS |

PLAT871 |
4 | Report the Suppression of some Laue technique related ALERTS |

PLAT880 |
1 | Report missing datum for _diffrn_reflns_number |

PLAT881 |
1 | Report missing datum for _diffrn_reflns_av_R_equivalents |

PLAT882 |
1 | Report missing datum for __diffrn_reflns_av_unetI/netI |

PLAT898 |
4 | Check for duplicate H-M space group symbol |

PLAT899 |
4 | Report the Use of an older SHELXL version |

PLAT900 |
1 | Test for 'No-matching reflection file' |

PLAT901 |
1 | Test for CIF & FCF CELL Not Matching |

PLAT902 |
1 | Test for non-zero number of recognised reflections in FCF |

PLAT903 |
1 | Test for Fobs=Fcalc in FCF |

PLAT904 |
1 | Test for NREF .GT. NPAR in the CIF |

PLAT905 |
3 | Report Negative K values in the Analysis of Variance |

PLAT906 |
3 | Report Large K values in the Analysis of Variance |

PLAT907 |
2 | Check whether the structure needs to be inverted |

PLAT908 |
2 | Report on Max Observed data in any Resolution Shell |

PLAT909 |
3 | Report of Observed data at Theta Cutoff |

PLAT910 |
3 | Test for missing reflections below Theta(Min) |

PLAT911 |
3 | Test for missing reflections between Theta(Min)and sinth/lambda=0.6 |

PLAT912 |
4 | Test for missing reflections above Sin(TH)/Lambda = 0.6 |

PLAT913 |
3 | Test for missing strong reflections |

PLAT914 |
3 | Test for absence of Bijvoet Pairs in non-centro structure |

PLAT915 |
3 | Test for low Friedel Pair Coverage in non-centro structure |

PLAT916 |
2 | Test for differing Flack x and Hooft y Parameter values |

PLAT917 |
2 | Test/Report whether FCF is based on a BASF/TWIN refinement |

PLAT918 |
3 | Test for reflections with I(obs) << I(calc) |

PLAT919 |
3 | Test for reflections effected by the beamstop |

PLAT920 |
1 | Test for TH(Max) Consistency between CIF & FCF |

PLAT921 |
1 | Test for R1 Consistency between CIF & FCF(Reported) |

PLAT922 |
1 | Test for wR2 Consistency between CIF & FCF(Reported) |

PLAT923 |
1 | Test for S Consistency between CIF & FCF(Reported) |

PLAT924 |
1 | Test for Consistency of the Reported & Calculated Rho(min) |

PLAT925 |
1 | Test for Consistency of the Reported & Calculated Rho(max) |

PLAT926 |
1 | Test for R1 Consistency between CIF & FCF(Calculated) |

PLAT927 |
1 | Test for wR2 Consistency between CIF & FCF(Calculated) |

PLAT928 |
1 | Test for S Consistency between CIF & FCF(Calculated) |

PLAT929 |
5 | Test for interpretable weight parameters for R1,wR2 & S Comparison |

PLAT930 |
2 | Test for Missed Twinning from FCF data |

PLAT931 |
5 | Test for Missed Twinning from FCF/CIF data |

PLAT933 |
2 | Report number of OMIT records in embedded .res |

PLAT934 |
3 | Report number of outliers |

PLAT935 |
2 | Pseudo Extinction Parameter Test |

PLAT936 |
2 | Test for DAMP instruction in embedded .res |

PLAT937 |
4 | Report Exponential Term in SHELXL weight expression |

PLAT939 |
3 | Test for high not weight optimized S value |

PLAT940 |
3 | Test for wR2 refinement with all data |

PLAT950 |
5 | Test for Reported and Calculated Hmax Difference (From CIF Data) |

PLAT951 |
5 | Test for Reported and Calculated Kmax Difference (From CIF Data) |

PLAT952 |
5 | Test for Reported and Calculated Lmax Difference (From CIF Data) |

PLAT953 |
1 | Test for Reported (in CIF) and Actual Hmax Difference in the FCF File |

PLAT954 |
1 | Test for Reported (in CIF) and Actual Kmax Difference in the FCF File |

PLAT955 |
1 | Test for Reported (in CIF) and Actual Lmax Difference in the FCF file |

PLAT956 |
1 | Test for Calculated (Theta-max) and Actual Hmax Difference in the FCF File |

PLAT957 |
1 | Test for Calculated (Theta-max) and Actual Kmax Difference in the FCF File |

PLAT958 |
1 | Test for Calculated (Theta-max) and Actual Lmax Difference in the FCF file |

PLAT960 |
3 | Test for reflections with I < - 2 sigma |

PLAT961 |
5 | Test for absence of negative observed intensities |

PLAT962 |
5 | Test for Input Reflections with Sig(Fo^2) = 0 |

PLAT970 |
5 | Test/Report Electron Diffraction |

PLAT971 |
2 | Test for large positive calculated residual density |

PLAT972 |
2 | Test for large negative calculated residual density |

PLAT973 |
2 | Test for large positive density on metal atom |

PLAT974 |
2 | Test for large negative density close to metal atom |

PLAT975 |
2 | Test for positive density near N or O |

PLAT976 |
2 | Test for negative density near N or O |

PLAT977 |
2 | Test for negative density on H-atom positions |

PLAT978 |
2 | Report number of cases with positive density on C-C bonds |

PLAT980 |
1 | Test for non-zero number of anomalous scattering factors |

PLAT981 |
1 | Test for non-zero f" anomalous scattering factor values |

PLAT982 |
1 | Test the anomalous scattering factor f' values against IT |

PLAT983 |
1 | Test the anomalous scattering factor f" values against IT |

PLAT984 |
1 | Test the anomalous scattering factor f' values against B&C |

PLAT985 |
1 | Test the anomalous scattering factor f" values against B&C |

PLAT986 |
1 | Test for non-zero f' anomalous scattering factor values |

PLAT987 |
1 | Test for the need of a TWIN/BASF refinement |

PLAT988 |
1 | Report the use of supplied f' for missing internaly calculated value |

PLAT989 |
1 | Report the use of supplied f'' for missing internaly calculated value |

PLAT990 |
1 | Report Deprecated .res file based SQUEEZE job |

PLAT994 |
1 | Report Missing SHELXL/MERG instruction |

PLAT996 |
1 | Test validity of SHELXL Style LIST 4 Fo/Fc FCF File |

PLAT997 |
1 | Test for Acceptable CIF/FCF file Combination for SHELXL |

PLAT998 |
1 | Test for LIST3 |

PLAT999 |
1 | Test for LIST6 |

RADNT01 |
1 | Check that the radiation type is recognised |

RADNW01 |
1 | To check that the _diffrn_radiation_wavelength matches the _diffrn_radiation_type |

REFLE01 |
3 | To check that _reflns_threshold_expression contains a multiplier which is below the limit |

REFLG01 |
1 | To check that _reflns_number_gt less than or equal to the _diffrn_reflns_number |

REFLL01 |
1 | To check that _diffrn_reflns_limit_ values are in the correct order |

REFLT01 |
1 | To check that _reflns_number_total is less than or equal to the _diffrn_reflns_number |

REFLT02 |
1 | To check that _reflns_number_total is greater than or equal to the _reflns_number_gt |

REFLT03 |
1/3/4 | To check that _reflns_number_total is close to that expected for the cell volume, symmetry and theta max |

REFNR01 |
3 | To check that the ratio of _refine_ls_number_reflns and _refine_ls_number_parameters is acceptable |

RFACG01 |
3 | To check that _refine_ls_R_factor_gt is within expected limits |

RFACR01 |
3 | To check that _refine_ls_wR_factor_ref is within expected limits |

RINTA01 |
3 | To check that _diffrn_reflns_av_R_equivalents is within expected limits |

SHFSU01 |
2 | To check that _refine_ls_shift/su_max is within expected limits |

STRDE01 |
1 | To check that _refine_ls_abs_structure_details is present if necessary |

STRVA01 |
2/4 | To check that _refine_ls_abs_structure_flack is within expected limits |

STRVA02 |
2/3/4 | To check that _refine_ls_abs_structure_rogers is within expected limits |

SYMMG01 |
1 | To check that the _symmetry_space_group_name_H-M value is recognised as a legitimate symmetry symbol |

SYMMG02 |
1 | To check that the _symmetry_space_group_name_H-M given is consistent with the _symmetry_equiv_pos_as_xyz if given |

SYMMS01 |
1 | To check that the _symmetry_cell_setting matches one of the keywords |

SYMMS02 |
1 | To check that the _symmetry_cell_setting is consistent with the _cell_length_ and _cell_angle_ values |

SYMOP01 |
1 | To check that the symmetry operators are in the correct format |

THETM01 |
3 | To check that _diffrn_reflns_theta_max is greater than expected limits |

WEIGH01 |
1 | Check that the value of _refine_ls_weighting_scheme is recognised |

# details of checkCIF/PLATON tests

This page provides a full listing of the tests that are carried
out when you submit your CIF to the IUCr checkCIF/PLATON service.
There is also a
prefilter
which checks for the data
necessary to carry out the validation tests.

The tests check whether the data in a CIF are internally consistent and
also whether the data meet defined standards. They have been designed
by crystallographers who have a particular knowledge and understanding
of current practices. The checking programs are constantly updated. Details
of how to use checkCIF/PLATON reports are given elsewhere.

**Browse tests**