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

Test nameTypePurpose
ABSMU011 To check that _exptl_absorpt_coefficient_mu value is consistent with the cell contents.
ABSTY011 To check that _exptl_absorpt_correction_type is one of the recognised keywords.
ABSTY021 To check that _exptl_absorpt_correction_type contains some reference text.
ABSTY031 To check that _exptl_absorpt_correction_type is appropriate.
CELLK011 To check that _cell_measurement_temperature has the correct units ie. Kelvin rather than Celsius.
CELLT011 To check that _cell_measurement_theta_min is less than _cell_measurement_theta_max.
CELLV011 To check that the _cell_volume matches _cell_length_ and _cell_angle_ values.
CELLV021 To check that the _cell_volume su matches _cell_length_ and _cell_angle_ su values.
CELLZ011 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.
CHEMS011 To check that the _chemical_formula_sum is properly constructed. i.e. C H followed by alphabetic.
CHEMS021 To check that the stated category _publ_requested_category is consistent with the chemical formula of the compound.
CHEMW011 To check that the _chemical_formula_weight matches that calculated for the _chemical_formula_sum .
CHEMW032 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}.
CRYSC011 To check that _exptl_crystal_colour is consistent with expected colour code combinations.
CRYSR011 To check that the radius of the crystal is given for a spherical or cylindrical crystal.
CRYSS011 To check that _exptl_crystal_size_min value is consistent with _exptl_crystal_size_mid and _exptl_crystal_size_max.
CRYSS023 To check that the values of _exptl_crystal_size_* are not larger than expected.
DENSD011 To check that the _exptl_crystal_density_diffrn matches the _cell_volume and _chemical_formula_weight values
DENSX011 To check that the _exptl_crystal_density_meas matches the _exptl_crystal_density_diffrn.
DIFMN011 To check that _refine_diff_density_min is less than _refine_diff_density_max.
DIFMN022 To check that _refine_diff_density_min is within expected limits.
DIFMN031 To check that if _refine_diff_density_min is not within expected limits that the adjacent site is identified.
DIFMX012 To check that _refine_diff_density_max is within expected limits.
DIFMX021 To check that if _refine_diff_density_max is not within expected limits that the adjacent site is identified.
FCOEF011 Check that the value of _refine_ls_structure_factor_coef is recognised.
FORMU011/2 To check that the total sum formulae derived from the _chemical_formula_sum _chemical_formula_moiety, _atom_site_ and _atom_type_ data all match.
GOODF011/2 To check that _refine_ls_goodness_of_fit_ref is within expected limits.
HYDTR011 Check that the value of _refine_ls_hydrogen_treatment is recognised.
PLAT0022 Report number of atom sites with distance/angle restraints
PLAT0032 Report number of non-H atoms with Uiso or Uij restraints
PLAT0045 Report Dimensionality of polymer
PLAT0055 Check for refinement instruction file
PLAT0065 Check for Extinction parameter refinement
PLAT0075 Report on unrefined D-H atoms
PLAT0111 Test for any ATOMS found in CIF
PLAT0121 Check for _shelx_res_checksum
PLAT0131 Check for _shelx_hkl_checksum
PLAT0141 Check for _shelxl_fab_checksum
PLAT0155 Check for refinement reflections details (SHELXL20xy)
PLAT0165 Check for refinement FAB file (SHELXL20xy)
PLAT0171 Check the Consistency of Scattering Type
PLAT0181 Check _diffrn_measured_fraction_theta_max and full identical
PLAT0191 Check _diffrn_measured_fraction_theta_max/full consistency
PLAT0203 Check Rint
PLAT0214 Check Expected number of Reflections (Max = 1 Centro, 2 - non-centro)
PLAT0223 Check Expected number of Reflections (completeness)
PLAT0233 Check Theta-Max
PLAT0244 Check for required Friedel pair averaging Z<=Si (Obsolete 1/1/2011)
PLAT0251 Check for Hmin..Lmax
PLAT0263 Check for weak data
PLAT0273 Check _diffrn_reflns_theta_full
PLAT0283 Check the reported _diffrn_measured_fraction_theta_max
PLAT0293 Check the reported _diffrn_measured_fraction_theta_full
PLAT0301 Check _diffrn_reflns_number >= reflns_number_total
PLAT0314 Check need for Extinction Correction Parameter
PLAT0324 Check su Flack Parameter
PLAT0334 Check Flack Parameter value
PLAT0341 Check for Flack parameter value specified Z>Si, non-centro
PLAT0351 Check for _chemical_absolute_configuration
PLAT0361 Check for missing Flack Parameter su
PLAT0371 Check _diffrn_reflns_theta_full
PLAT0381 Check _diffrn_measured_fraction_theta_max
PLAT0391 Check _diffrn_measured_fraction_theta_full
PLAT0401 Test for H-atoms [0,1]
PLAT0411 Test SumFormula
PLAT0421 Test MoietyFormula
PLAT0431 Test for MolWeight
PLAT0441 Check Reported with calculated density
PLAT0451 Check Reported and Calculated Z
PLAT0461 Check Reported Density with calculated density from Z*MW
PLAT0471 Test SumFormula Given
PLAT0481 Test MoietyFormula Given
PLAT0491 Check Calculated Density .GT. 1.0
PLAT0501 Test for mu given [0,1]
PLAT0511 Test for difference mu(cif) with mu(calc) [%]
PLAT0521 Test for specification absorption correction method [0,1]
PLAT0531 Test for specification xtal_dimension_min [0,1]
PLAT0541 Test for specification xtal_dimension_mid [0,1]
PLAT0551 Test for specification xtal_dimension_max [0,1]
PLAT0561 Test for specification xtal_radius [0,1]
PLAT0573 Test for correction for absorption needed
PLAT0581 Test for specification Tmax [0,1]
PLAT0591 Test for specification Tmin [0,1]
PLAT0604 RR Test
PLAT0614 RR' Test
PLAT0624 Rescale Tmin & Tmax
PLAT0634 Test for Crystal Size
PLAT0641 Test for T(max) .GE. T(min)
PLAT0653 Test for applicability of (semi-)empirical abs.corr. [0,1]
PLAT0661 Test whether Predicted and Reported Transmission Ranges are Identical
PLAT0671 Insure that minimum dimension less max dimension
PLAT0681 Test for F000 Calc/Reported difference
PLAT0701 Test for duplicate labels
PLAT0711 Test for uninterpretable labels
PLAT0722 Test for extreme first weighting parameter (SHELXL)
PLAT0731 Test for inconsistency 'constr' versus 'H-Atoms refined'
PLAT0741 Test for Occupancy equal 0.0
PLAT0751 Test for Occupancy greater than 1.0
PLAT0761 Test for Occupancy less than 1.0 for atom on special position
PLAT0774 Test for Non-Integral # of atoms in Unit Cell
PLAT0781 Test for inconsistency 'geom' versus 'no H-Atoms'
PLAT0791 Test for inconsistency 'mixed' versus 'no H-Atoms'
PLAT0802 Test maximum shift/error
PLAT0822 Test for reasonable R1
PLAT0832 Test for extreme second weighting parameter (SHELXL)
PLAT0843 Test for reasonable wR2
PLAT0852 Test for default SHELXL weighting scheme
PLAT0862 Test for reasonable S (Too Low)
PLAT0872 Test for reasonable S (Too High)
PLAT0883 Test for reasonable Data / parameter ratio (centro)
PLAT0893 Test for reasonable Data / parameter ratio (non-centro) (Zmax < 18)
PLAT0903 Test for reasonable Data / parameter ratio (non-centro) (ZMAX > 18)
PLAT0911 Test for 'No-wavelength given'
PLAT0924 Test for wavelength type [Cu,Mo,Ag]
PLAT0931 Test for inconsistency 'mixed' versus 'no refined H positions'
PLAT0942 Test for maximum/minimum residual density ratio
PLAT0951 Test for residual density maximum given [0,1]
PLAT0961 Test for residual density minimum given [0,1]
PLAT0972 Test maximum residual density (Reported)
PLAT0982 Test for minimum residual density (Reported)
PLAT0991 Test for minimum residual density less zero [0, 1]
PLAT1041 Test for additional translational symmetry [0, 1]
PLAT1102 Test for additional translational symmetry [0, 1]
PLAT1112 Test for additional centre of symmetry [0, 100]
PLAT1122 Test for additional symmetry [0, 1]
PLAT1132 Report New space-group suggested by ADDSYM
PLAT1142 Report on ADDSYM problem
PLAT1155 Test for non-crystallographic centre of symmetry [0, 100]
PLAT1191 Report Problem with symmetry operator syntax
PLAT1201 Test for consistent _symmetry_space_group_name_H-M and Symm Opp
PLAT1211 Test for valid _symmetry_space_group_name_H-M
PLAT1221 Test for ? _symmetry_space_group_name_H-M
PLAT1231 Test for Interpretable Space Group Symmetry
PLAT1241 Test for _symmetry_equiv_pos_as_xyz present
PLAT1254 Test for ? _symmetry_space_group_name_Hall
PLAT1261 Test for _symmetry_space_group_name_Hall error
PLAT1271 Test for _symmetry_space_group_name_Hall consistency
PLAT1284 Test for non-standard space_group settings
PLAT1294 Test for unusual non-standard Space group name
PLAT1301 Test for Cubic: a = b = c
PLAT1311 Test for Cubic: alpha = beta = gamma = 90
PLAT1321 Test for Trigonal/Hexagonal : a = b
PLAT1331 Test for Trigonal/Hexagonal : alpha = beta = 90
PLAT1341 Test for Trigonal/Hexagonal : gamma = 120
PLAT1351 Test for Tetragonal: a = b
PLAT1361 Test for Tetragonal: alpha = beta = gamma = 90
PLAT1371 Test for Orthorhombic: alpha = beta = gamma = 90
PLAT1381 Test for Monoclinic more than 1 angle off 90 degrees
PLAT1391 Test for Rhombohedral a = b = c
PLAT1401 Test for Rhombohedral alpha = beta = gamma
PLAT1414 su on a - axis small or missing
PLAT1424 su on b - axis small or missing
PLAT1434 su on c - axis small or missing
PLAT1444 su on alpha small or missing
PLAT1454 su on beta small or missing
PLAT1464 su on gamma small or missing
PLAT1471 su on symmetry restricted cell angle
PLAT1483 su on a,b, or c - axis too large
PLAT1493 su on alpha, beta or gamma too large
PLAT1501 Check Volume
PLAT1511 Check for s.u. on Volume
PLAT1521 Check for consistency of su on Volume and cell parameters
PLAT1531 test for equal axial su's
PLAT1541 test for equal cell angle su's
PLAT1554 Check for reduced cell aP
PLAT1564 Check for non-standard axial order
PLAT1574 Check for non-standard monoclinic beta angle less 90 Degrees.
PLAT1584 Check for standard reduced cell
PLAT1614 Missing x-coordinate su
PLAT1624 Missing y-coordinate su
PLAT1634 Missing z-coordinate su
PLAT1644 Check for Refined C-H H-Atoms
PLAT1653 Check for R-flagged Non-H Atoms
PLAT1664 Check for calc flagged atoms with s.u.s on coordinates
PLAT1694 Check for AFIX 1 Record(s) in CIF-Embedded shelxl.res
PLAT1704 Check for sufficient data in in Atom data loop
PLAT1714 Check for EADP Record(s) in CIF-Embedded shelxl.res
PLAT1724 Check for DFIX Record(s) in CIF-Embedded shelxl.res
PLAT1734 Check for DANG Record(s) in CIF-Embedded shelxl.res
PLAT1744 Check for FLAT Record(s) in CIF-Embedded shelxl.res
PLAT1754 Check for SAME Record(s) in CIF-Embedded shelxl.res
PLAT1764 Check for SADI Record(s) in CIF-Embedded shelxl.res
PLAT1774 Check for DELU Record(s) in CIF-Embedded shelxl.res
PLAT1784 Check for SIMU Record(s) in CIF-Embedded shelxl.res
PLAT1794 Check for CHIV Record(s) in CIF-Embedded shelxl.res
PLAT1804 Check Rounding of Cell Axes and Angles
PLAT1811 Check for all angles exactly 90 degrees in monoclinic
PLAT1821 Check for at least one s.u. greater than zero in monoclinic
PLAT1931 Test for consistency of cell & diffraction temperatures
PLAT1941 Check for missing _cell_measurement_reflns_used datum
PLAT1951 Check for missing _cell_measurement_theta_max datum
PLAT1961 Check for missing _cell_measurement_theta_min datum
PLAT1971 Test for specification of unitcell measurement temperature
PLAT1981 Test for specification of Datacollection temperature
PLAT1991 Test for SHELXL Roomtemperature Default (Cell)
PLAT2001 Test for SHELXL Roomtemperature Default (Datacollection)
PLAT2012 Test for isotropic non-H atoms in main residue(s)
PLAT2023 Test for isotropic non-H atoms in anion ? or solvent ?
PLAT2032 Test for negative non-Hydrogen U(iso)
PLAT2103 Test for 'all-isotropic adp(s)
PLAT2112 Test for NPD ADP's (1.0) in main residue(s)
PLAT2122 Test for NPD ADP's in anion? & solvent ? [0, 1]
PLAT2132 Test ratio adp max/min in main residue(s)
PLAT2142 Test ratio adp max/min in anion ? or solvent ?
PLAT2153 Test for unusual disordered atom ADP in main residue
PLAT2163 Test for unusual disordered atom ADP in minor residue
PLAT2171 Test for Incomplete UIJ data
PLAT2202 Test Ueq(max)/Ueq(Min) range for non-H atoms in non-solvent
PLAT2212 Test Ueq(max)/Ueq(Min) range for non-H atoms in solvent
PLAT2223 Test Uiso(max)/Uiso(Min) range for H atoms in non-solvent
PLAT2234 Test Ueq(max)/Ueq(Min) range for H atoms in solvent
PLAT2241 Test for difference in implicit and explicit U(eq)
PLAT2302 Hirshfeld Rigid-Bond Test (Acta Cryst (1976),A32,239-244
PLAT2314 Hirshfeld Rigid-Bond Test (Acta Cryst (1976),A32,239-244
PLAT2322 Hirshfeld Rigid-Bond Test (Metal-X) (Acta Cryst (1976),A32,239-244
PLAT2334 Hirshfeld Rigid-Bond Test (Metal-X) (Acta Cryst (1976),A32,239-244
PLAT2344 Hirshfeld Rigid-Bond Test (Acta Cryst (1976),A32,239-244
PLAT2412 Test for unusually high U(eq) as compared with bonded neighbors
PLAT2422 Test for Unusually Low U(eq) as compared with bonded neighbors
PLAT2434 Test for unusually high solvent U(eq) as compared with bonded neighbors
PLAT2444 Test for unusually low solvent U(eq) as compared with bonded neighbors
PLAT2452 Test for unusually low H-U(eq) as compared with bonded atom
PLAT2502 Test for unusual anisotropic average UIJ
PLAT3013 Test for main residue(s) disorder %
PLAT3024 Test for (anion/solvent) disorder %
PLAT3032 Test for more than 1 connection to Hydrogen Atoms
PLAT3052 Test for isolated Hydrogen Atoms
PLAT3062 Test for isolated Oxygen Atoms
PLAT3072 Test for isolated Metal Atoms
PLAT3082 Test for single bonded Metal Atoms
PLAT3092 Test for single bonded Oxygen Atoms
PLAT3102 Test for 'too close' (symmetry related) full weight atoms
PLAT3112 Test for isolated Disordered Oxygen Atoms
PLAT3122 Test for C=O-H
PLAT3132 Test for O with three covalent bonds
PLAT3142 Test for Metal-O-H angle of H2O
PLAT3162 Check for too many H's on C in C=N bond in main residue(s)
PLAT3172 Check for too many H's on C in C=N bond in Solvent/Ion (s)
PLAT3182 Hybridisation Problem on N in main residue(s)
PLAT3192 Hybridisation Problem on N in solvent/ion
PLAT3202 Hybridisation Problem on C in main residue(s)
PLAT3212 Hybridisation Problem on C in solvent/ion
PLAT3222 Hybridisation Problem on non-C in main residue(s)
PLAT3232 Hybridisation Problem on non-C in Solvent/Ion
PLAT3242 Check for possibly missing H on coordinating X-N-X in main residue
PLAT3252 Check for possibly missing H on coordinating X-N-X in solvent/anion
PLAT3262 Check for possibly missing H on potentially sp3 Carbon
PLAT3272
PLAT3284 Check for a possibly missing H on potentially sp3 Phosphorus
PLAT3302 Check Average Phenyl C-C
PLAT3312 Check Average Phenyl C-C
PLAT3322 Check Phenyl C-C Range
PLAT3332 Check Average in Multiple Substituted Benzene Type C-C
PLAT3342 Check Average in Multiple Substituted Benzene Type C-C
PLAT3352 Check Multiple Substituted Benzene Type C-C Range
PLAT3384 Check Average Torsion Angle in cyclo-hexane ring
PLAT3403 Check Bond Precision for C-C in Light Atom Structures (Z(max) < 20)
PLAT3413 Check Bond Precision for C-C in Structures (19 < Z(max) < 40)
PLAT3423 Check Bond Precision for C-C in Structures (Z(max) > 39)
PLAT3432 Hybridisation Problem on C in main residue(s)
PLAT3442 Hybridisation Problem on C in solvent/ion
PLAT3503 Test for short C - H (Angstrom Difference) XRAY: 0.96 NEUT 1.08
PLAT3513 Test for long C - H (Angstrom Difference) XRAY: 0.96 NEUT 1.08
PLAT3523 Test for short N - H (Angstrom Difference) XRAY: 0.87 NEUT 1.009
PLAT3533 Test for long N - H (Angstrom Difference) XRAY: 0.87 NEUT 1.009
PLAT3543 Test for short O - H (Angstrom Difference) XRAY: 0.82 NEUT 0.983
PLAT3553 Test for long O - H (Angstrom Difference) XRAY: 0.82 NEUT 0.983
PLAT3602 Test for short C4 - C4 (Angstrom Difference) XRAY: 1.54
PLAT3612 Test for long C4 - C4 (Angstrom Difference) XRAY: 1.54
PLAT3622 Test for short C4 - C3 (Angstrom Difference) XRAY: 1.52
PLAT3632 Test for long C4 - C3 (Angstrom Difference) XRAY: 1.52
PLAT3642 Test for short C4 - C2 (Angstrom Difference) XRAY: 1.46
PLAT3652 Test for long C4 - C2 (Angstrom Difference) XRAY: 1.46
PLAT3662 Test for short C? - C? (Angstrom Difference) XRAY: 1.50
PLAT3672 Test for long C? - C? (Angstrom Difference) XRAY: 1.50
PLAT3682 Test for short C3 - C3 (Angstrom Difference) XRAY: 1.34
PLAT3692 Test for long C3 - C3 (Angstrom Difference) XRAY: 1.34
PLAT3702 Test for short C3 - C2 (Angstrom Difference) XRAY: 1.31
PLAT3712 Test for long C3 - C2 (Angstrom Difference) XRAY: 1.31
PLAT3722 Test for short C2 - C2 (Angstrom Difference) XRAY: 1.25
PLAT3732 Test for long C2 - C2 (Angstrom Difference) XRAY: 1.25
PLAT3742 Test for long N - N Bond (> 1.45 Angstrom)
PLAT3804 Test for incorrectly Oriented Methyl Moiety
PLAT3903 Test Methyl Moiety X-C-H Bond Angle
PLAT3913 Test Methyl Moiety H-C-H Bond Angle
PLAT3952 Test X-O-Y Angle
PLAT3962 Test Si-O-Si Angle
PLAT4102 Test for short non-bonding intra H..H contacts
PLAT4112 Test for short non-bonding inter H..H contacts
PLAT4122 Test for short non-bonding intra H..H contacts (involving XH3)
PLAT4132 Test for short non-bonding inter H..H contacts (involving XH3)
PLAT4142 Test for short non-bonding intra D-H..H-X contacts
PLAT4152 Test for short non-bonding inter D-H..H-X contacts
PLAT4162 Test for short non-bonding intra D-H..H-D contacts
PLAT4172 Test for short non-bonding inter D-H..H-D contacts
PLAT4202 Test for D-H without acceptor
PLAT4302 Test for short non-bonding inter D...A contacts
PLAT4312 Test for short non-bonding inter HL...A contacts
PLAT4322 Test for short non-bonding inter X...Y contacts
PLAT4334 Test for short non-bonding minor..minor inter X...Y contacts
PLAT4342 Test for short non-bonding inter HL...HL contacts
PLAT4804 Test for too large H...A
PLAT4814 Test for too large D...A
PLAT4824 Test for too small D-H...A Angle
PLAT6012 Test for (Unreported) solvent accessible voids
PLAT6022 Test for TOO LARGE (Unreported) solvent accessible voids
PLAT6034 Test for TOO LARGE Unit Cell for VOID search
PLAT6044 Test for TOO Many VOIDS
PLAT6054 Test for (Reported) solvent accessible voids
PLAT6064 Test for TOO LARGE (Reported) solvent accessible voids
PLAT7011 Test for consistency of Bonds and Coordinates in CIF
PLAT7021 Test for consistency of Angles and Coordinates in CIF
PLAT7031 Test for consistency of Torsions and Coordinates in CIF
PLAT7041 Test for consistency of Contact Distances and Coordinates in CIF
PLAT7051 Test for consistency of H-Bond D-H distances and Coordinates in CIF
PLAT7061 Test for consistency of H-Bond H..A Distances and Coordinates in CIF
PLAT7071 Test for consistency of H-Bond D..A Distances and Coordinates in CIF
PLAT7081 Test for consistency of H-Bond D-H..A Angles and Coordinates in CIF
PLAT7104 Test for Linear Torsions in CIF
PLAT7111 Test for label problems for Bonds in CIF
PLAT7121 Test for label problem for Angles in CIF
PLAT7131 Test for label problem for Torsions in CIF
PLAT7141 Test for label problem for Contact Distances in CIF
PLAT7151 Test for label problem for H-Bond D-H distances in CIF
PLAT7161 Test for label problem for H-Bond H..A Distances in CIF
PLAT7171 Test for label problem for H-Bond D..A Distances in CIF
PLAT7181 Test for label problem for H-Bond D-H..A Angles in CIF
PLAT7204 Test for Unusual Labels
PLAT7211 Test for consistency of Bonds and Coordinates in CIF
PLAT7221 Test for consistency of Angles and Coordinates in CIF
PLAT7231 Test for consistency of Torsions and Coordinates in CIF
PLAT7242 Test for consistency of Contact Distances and Coordinates in CIF
PLAT7252 Test for consistency of H-Bond D-H distances and Coordinates in CIF
PLAT7262 Test for consistency of H-Bond H..A Distances and Coordinates in CIF
PLAT7271 Test for consistency of H-Bond D..A Distances and Coordinates in CIF
PLAT7281 Test for consistency of H-Bond D-H..A Angles and Coordinates in CIF
PLAT7311 Test for consistency of Bond su's and Coordinate su's in CIF
PLAT7321 Test for consistency of Angles and Coordinates in CIF s.u.'s
PLAT7331 Test for consistency of Torsions and Coordinates in CIF s.u's
PLAT7341 Test for consistency of Contact Distance s.u. and Coordinate s.u. in CIF
PLAT7351 Test for consistency of H-Bond D-H distance s.u. and Coordinate s.u in CIF
PLAT7361 Test for consistency of H-Bond H..A Distance s.u. and Coordinates in CIF
PLAT7371 Test for consistency of H-Bond D..A Distance s.u. and Coordinates in CIF
PLAT7381 Test for consistency of H-Bond D-H..A Angle and Coordinates in CIF s.u.
PLAT7411 Test for missing Bond su in CIF
PLAT7421 Test for missing Angle s.u. in CIF
PLAT7431 Test for missing Torsion s.u. in CIF
PLAT7441 Test for missing Contact Distance s.u. in CIF
PLAT7451 Test for missing H-Bond D-H distance s.u. in CIF
PLAT7461 Test for missing H-Bond H..A Distance s.u. in CIF
PLAT7471 Test for missing H-Bond D..A Distance s.u. in CIF
PLAT7481 Test for missing H-Bond D-H..A Angle s.u. in CIF
PLAT7514 Test for senseless Bond s.u. in CIF
PLAT7524 Test for senseless Angle s.u. in CIF
PLAT7534 Test for senseless Torsion s.u. in CIF
PLAT7544 Test for senseless Contact Distance s.u. in CIF
PLAT7554 Test for senseless H-Bond D-H distance s.u. in CIF
PLAT7564 Test for senseless H-Bond H..A Distance s.u. in CIF
PLAT7574 Test for senseless H-Bond D..A Distance s.u. in CIF
PLAT7584 Test for Senseless H-Bond D-H..A Angle s.u. in CIF
PLAT7611 Test for the presence of at least one X-H in the CIF
PLAT7621 Test for at least one X-Y-H or H-Y-H entry in the CIF
PLAT7631 Test for missing bonds in CIF
PLAT7644 Test for overcomplete bonds in CIF
PLAT7702 Test for suspect C-H bonds in CIF (Not caught otherwise)
PLAT7712 Test for suspect N-H bonds in CIF (Not caught otherwise)
PLAT7722 Test for suspect O-H bonds in CIF (Not caught otherwise)
PLAT7732 Test for suspect C-C bonds in CIF (Not caught otherwise)
PLAT7741 Test for too large / erroneous bond distance
PLAT7751 Test for too large / erroneous Contact distance
PLAT7761 Test for too large / erroneous H-Bond D-H distance
PLAT7794 Test for suspect Angle in CIF (Not caught otherwise)
PLAT7801 Test whether coordinates form a connected set
PLAT7811 Test for Flack x value for Centrosymmetric space-group
PLAT7822 Test for Unusual C-NO2 an C-CO2 moiety Bond geometry
PLAT7904 Test Whether C.G. Residue in Unitcell Box
PLAT7914 Check the absolute configuration of chiral atom in 'chiral' spgr
PLAT7921 Check the absolute configuration of chiral atom in 'non-chiral' spgr
PLAT7934 Check the absolute configuration of chiral atom in centrosymmetric spgr
PLAT7945 Report the calculated 'Valence Bond' valency for metals
PLAT7984 Test for Alphanumeric Label on coordinate record
PLAT7994 Test for Alphanumeric Label on displacement par. record
PLAT8014 Test for missing, incomplete or out-of-order Cell data
PLAT8024 Test for Input lines longer than 80 Characters
PLAT8031 Test for Loop problem in CIF-Read
PLAT8045 Test for ARU-Pack Problem(s) in PLATON
PLAT8051 Test for insufficient 'coordinate data'
PLAT8064 Test for insufficient 'UIJ data'
PLAT8075 Test for Maximum number of ATOMS Exceeded Problem
PLAT8085 Test for Parseable SHELXL style Weighting scheme
PLAT8091 Test the SHELXL style Weighting scheme
PLAT8105 Test for Out-of-Memory Problem
PLAT8115 Test for No ADDSYM Analysis
PLAT8125 Test for ALIAS OVERFLOW
PLAT8131 Test for insufficient data on HKLF record in CIF
PLAT8145 Test fot (In)Commensurate Structure CIF
PLAT8205 Report Read Problem in PLATON/PLA230
PLAT8504 Test for BASF/TWIN Problem in SHELXL
PLAT8603 Test for restraints used in refinement
PLAT8684 Report the Suppression of Olex2/_smtbx_masks use Related ALERTS
PLAT8694 Report the Suppression of SQUEEZE use Related ALERTS
PLAT8704 Report the Suppression of some Twinning Related ALERTS
PLAT8714 Report the Suppression of some Laue technique related ALERTS
PLAT8994 Report the Use of an older SHELXL version
PLAT9001 Test for 'No-matching reflection file'
PLAT9011 Test for CIF & FCF CELL Not Matching
PLAT9021 Test for non-zero number of recognised reflections in FCF
PLAT9031 Test for Fobs=Fcalc in FCF
PLAT9041 Test for NREF .GT. NPAR in the CIF
PLAT9053 Report Negative K values in the Analysis of Variance
PLAT9063 Report Large K values in the Analysis of Variance
PLAT9082 Report on Max Observed data in any Resolution Shell
PLAT9093 Report of Observed data at Theta Cutoff
PLAT9103 Test for missing reflections below Theta-Min
PLAT9113 Test for missing reflections between Theta-Min and sinth/lambda=0.6
PLAT9124 Test for missing reflections above Sin(TH)/Lambda = 0.6
PLAT9133 Test for missing strong reflections
PLAT9143 Test for absence of Bijvoet Pairs in non-centro structure
PLAT9153 Test for low Friedel Pair Coverage in non-centro structure
PLAT9162 Test for differing Flack x and Hooft y Parameter values
PLAT9172 Test/Report whether FCF is based on a BASF/TWIN refinement
PLAT9183 Test for reflections with I(obs) << I(calc)
PLAT9193 Test for reflections effected by the beamstop
PLAT9201 Test for TH(Max) Consistency between CIF & FCF
PLAT9211 Test for R1 Consistency between CIF & FCF(Reported)
PLAT9221 Test for wR2 Consistency between CIF & FCF(Reported)
PLAT9231 Test for S Consistency between CIF & FCF(Reported)
PLAT9241 Test for Consistency of the Reported & Calculated Rho(min)
PLAT9251 Test for Consistency of the Reported & Calculated Rho(max)
PLAT9261 Test for R1 Consistency between CIF & FCF(Calculated)
PLAT9271 Test for wR2 Consistency between CIF & FCF(Calculated)
PLAT9281 Test for S Consistency between CIF & FCF(Calculated)
PLAT9295 Test for interpretable weight parameters for R1,wR2 & S Comparison
PLAT9302 Test for Missed Twinning from FCF data
PLAT9315 Test for Missed Twinning from FCF/CIF data
PLAT9343 Report number of outliers
PLAT9352 Pseudo Extinction Parameter Test
PLAT9362 Test for DAMP instruction in embedded RES
PLAT9374 Report Exponential Term in SHELXL weight expression
PLAT9393 Test for high not weight optimized S value
PLAT9403 Test for wR2 refinement with all data
PLAT9505 Test for Reported and Calculated Hmax Difference (From CIF Data)
PLAT9515 Test for Reported and Calculated Kmax Difference (From CIF Data)
PLAT9525 Test for Reported and Calculated Lmax Difference (From CIF Data)
PLAT9531 Test for Reported (in CIF) and Actual Hmax Difference in the FCF File
PLAT9541 Test for Reported (in CIF) and Actual Kmax Difference in the FCF File
PLAT9551 Test for Reported (in CIF) and Actual Lmax Difference in the FCF file
PLAT9561 Test for Calculated (Theta-max) and Actual Hmax Difference in the FCF File
PLAT9571 Test for Calculated (Theta-max) and Actual Kmax Difference in the FCF File
PLAT9581 Test for Calculated (Theta-max) and Actual Lmax Difference in the FCF file
PLAT9603 Test for reflections with I < - 2 sigma
PLAT9615 Test for absence of negative observed intensities
PLAT9625 Test for Input Reflections with Sig(Fo^2) = 0
PLAT9712 Test for large positive calculated residual density
PLAT9722 Test for large negative calculated residual density
PLAT9732 Test for large positive density on metal atom
PLAT9742 Test for large negative density close to metal atom
PLAT9752 Test for positive density near N or O
PLAT9762 Test for negative density near N or O
PLAT9801 Test for non-zero number of anomalous scattering factors
PLAT9811 Test for non-zero f" anomalous scattering factor values
PLAT9821 Test the anomalous scattering factor f' values against IT
PLAT9831 Test the anomalous scattering factor f" values against IT
PLAT9841 Test the anomalous scattering factor f' values against B&C
PLAT9851 Test the anomalous scattering factor f" values against B&C
PLAT9861 Test for non-zero f' anomalous scattering factor values
PLAT9971 Test for Acceptable CIF/FCF file Combination for SHELXL
PLAT9981 Test for LIST3
PLAT9991 Test for LIST6
RADNT011 Check that the radiation type is recognised.
RADNW011 To check that the _diffrn_radiation_wavelength matches the _diffrn_radiation_type.
REFLE013 To check that _reflns_threshold_expression contains a multiplier which is below the limit.
REFLG011 To check that _reflns_number_gt less than or equal to the _diffrn_reflns_number.
REFLL011 To check that _diffrn_reflns_limit_ values are in the correct order.
REFLT011 To check that _reflns_number_total is less than or equal to the _diffrn_reflns_number.
REFLT021 To check that _reflns_number_total is greater than or equal to the _reflns_number_gt.
REFLT031/3/4 To check that _reflns_number_total is close to that expected for the cell volume, symmetry and theta max.
REFNR013 To check that the ratio of _refine_ls_number_reflns and _refine_ls_number_parameters is acceptable.
RFACG013 To check that _refine_ls_R_factor_gt is within expected limits.
RFACR013 To check that _refine_ls_wR_factor_ref is within expected limits.
RINTA013 To check that _diffrn_reflns_av_R_equivalents is within expected limits.
SHFSU012 To check that _refine_ls_shift/su_max is within expected limits.
STRDE011 To check that _refine_ls_abs_structure_details is present if necessary.
STRVA012/4 To check that _refine_ls_abs_structure_flack is within expected limits.
STRVA022/3/4 To check that _refine_ls_abs_structure_rogers is within expected limits.
SYMMG011 To check that the _symmetry_space_group_name_H-M value is recognised as a legitimate symmetry symbol.
SYMMG021 To check that the _symmetry_space_group_name_H-M given is consistent with the _symmetry_equiv_pos_as_xyz if given.
SYMMS011 To check that the _symmetry_cell_setting matches one of the keywords.
SYMMS021 To check that the _symmetry_cell_setting is consistent with the _cell_length_ and _cell_angle_ values.
SYMOP011 To check that the symmetry operators are in the correct format.
THETM013 To check that _diffrn_reflns_theta_max is greater than expected limits.
WEIGH011 Check that the value of _refine_ls_weighting_scheme is recognised.