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 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 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 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 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
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
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 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
PLAT607 4 Test for Skipped VOID Test
PLAT650 4 Report the use of the SHELXL/SWAP Instruction
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
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
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
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


Special and virtual issues

Acta Crystallographica Section C is planning special issues on

NMR Crystallography

Scorpionates: a golden anniversary

Full details are available on the special issues page.

The latest virtual issue features Coordination polymers, with an introduction by Len Barbour.

What are the 'most read' articles from the recent special issues?

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