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**

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 _shelx_res_checksum |

PLAT013 | 1 | Check for _shelx_hkl_checksum |

PLAT014 | 1 | Check for _shelxl_fab_checksum |

PLAT015 | 5 | Check for refinement reflections details (SHELXL20xy) |

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 weak data |

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 su 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 su |

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,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 less 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 | su on a - axis small or missing |

PLAT142 | 4 | su on b - axis small or missing |

PLAT143 | 4 | su on c - axis small or missing |

PLAT144 | 4 | su on alpha small or missing |

PLAT145 | 4 | su on beta small or missing |

PLAT146 | 4 | su on gamma small or missing |

PLAT147 | 1 | su on symmetry restricted cell angle |

PLAT148 | 3 | su on a,b, or c - axis too large |

PLAT149 | 3 | su 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 su on Volume and cell parameters |

PLAT153 | 1 | test for equal axial su's |

PLAT154 | 1 | test for equal cell angle su'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 su |

PLAT162 | 4 | Missing y-coordinate su |

PLAT163 | 4 | Missing z-coordinate su |

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 |

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

PLAT194 | 1 | Check for missing _cell_measurement_reflns_used datum |

PLAT195 | 1 | Check for missing _cell_measurement_theta_max datum |

PLAT196 | 1 | Check for missing _cell_measurement_theta_min datum |

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 |

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 |

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 |

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) |

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 X-O-Y Angle |

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

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 |

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 su's and Coordinate su'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 su 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 |

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 |

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 |

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 |

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 |

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 |

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. |