PLAT020
|
3
|
Check R(int)
|
PLAT021
|
1
|
Check expected number of reflections (max = 1 centro, 2 non-centro)
|
PLAT022
|
3
|
Check expected number of reflections
|
PLAT023
|
3
|
Check
|
PLAT024
|
4
|
Check for required Friedel pair averaging Z < Si
|
PLAT025
|
1
|
Check for hmin…lmax
|
PLAT026
|
3
|
Check for weak data
|
PLAT027
|
3
|
Check _diffrn_reflns_theta_full
|
PLAT028
|
3
|
Check _diffrn_measured_fraction_theta_max
|
PLAT029
|
3
|
Check _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
|
2
|
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 sum formula
|
PLAT042
|
1
|
Test moiety formula
|
PLAT043
|
1
|
Test for molecular weight
|
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 sum formula given
|
PLAT048
|
1
|
Test moiety formula given
|
PLAT049
|
1
|
Check calculated density > 1.0
|
PLAT050
|
1
|
Test for μ given [0, 1]
|
PLAT051
|
1
|
Test for difference μ(cif) with μ(calc) [%]
|
PLAT052
|
1
|
Test for specification of absorption correction method [0, 1]
|
PLAT053
|
1
|
Test for specification crystal dimension min [0, 1]
|
PLAT054
|
1
|
Test for specification crystal dimension mid [0, 1]
|
PLAT055
|
1
|
Test for specification crystal dimension max [0, 1]
|
PLAT056
|
1
|
Test for specification crystal 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
|
3
|
RR
test
|
PLAT061
|
3
|
RR
′ test
|
PLAT062
|
4
|
Rescale Tmin and Tmax
|
PLAT063
|
3
|
Test for crystal size
|
PLAT064
|
1
|
Test for Tmax > Tmin
|
PLAT065
|
3
|
Test for applicability of (semi-)empirical absorptioncorrection [0, 1]
|
PLAT066
|
1
|
Test whether predicted and reported transmission ranges are identical
|
PLAT067
|
1
|
Ensure that minimum dimension < max dimension
|
PLAT068
|
1
|
Test for F(000) calc/reported difference
|
PLAT070
|
1
|
Test for duplicate labels
|
PLAT071
|
1
|
Test for uninterpretable labels
|
PLAT074
|
1
|
Test for occupancy = 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 number of atoms in unit cell
|
PLAT080
|
2
|
Test maximum shift/error
|
PLAT081
|
1
|
Test for maximum shift/error given
|
PLAT082
|
2
|
Test for reasonable R1
|
PLAT083
|
2
|
Test for extreme second weighting parameter (SHELXL)
|
PLAT084
|
2
|
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] [0, 1]
|
PLAT093
|
1
|
Test for inconsistency `mixed' versus `no refined H'
|
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
|
PLAT098
|
2
|
Test for minimum residual density
|
PLAT099
|
1
|
Test for minimum residual density less than zero [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
|
PLAT120
|
1
|
Test for consistent _symmetry_space_group_name_H-M and symmetry operations
|
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 monoclinic space-group setting
|
PLAT129
|
4
|
Test for unusual non-standard space-group name
|
PLAT130
|
1
|
Test for cubic:
|
PLAT131
|
1
|
Test for cubic:
|
PLAT132
|
1
|
Test for trigonal/hexagonal:
|
PLAT133
|
1
|
Test for trigonal/hexagonal:
|
PLAT134
|
1
|
Test for trigonal/hexagonal:
|
PLAT135
|
1
|
Test for tetragonal:
|
PLAT136
|
1
|
Test for tetragonal:
|
PLAT137
|
1
|
Test for orthorhombic:
|
PLAT138
|
1
|
Test for monoclinic more than 1 angle off 90 degrees
|
PLAT139
|
1
|
Test for rhombohedral
|
PLAT140
|
1
|
Test for rhombohedral
|
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 small or missing
|
PLAT145
|
4
|
S.u. on small or missing
|
PLAT146
|
4
|
S.u. on small or missing
|
PLAT147
|
1
|
S.u. on symmetry restricted cell angle
|
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
|
PLAT155
|
4
|
Check for reduced cell aP
|
PLAT156
|
4
|
Check for non-standard axial order
|
PLAT157
|
4
|
Check for non-standard monoclinic angle < 90 degrees
|
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
|
PLAT170
|
4
|
Check for sufficient data in atom data loop
|
PLAT199
|
1
|
Test for SHELXL room-temperature default (cell)
|
PLAT200
|
1
|
Test for SHELXL room-temperature default (data collection)
|
PLAT201
|
2
|
Test for isotropic non-H atoms in main residue(s)
|
PLAT202
|
3
|
Test for isotropic non-H atoms in anion? or solvent?
|
PLAT210
|
3
|
Test for all-isotropic a.d.p.(s)
|
PLAT211
|
2
|
Test for NPD a.d.p.'s (1.0) in main residue(s)
|
PLAT212
|
2
|
Test for NPD a.d.p.'s in anion? & solvent? [0, 1]
|
PLAT213
|
2
|
Test ratio a.d.p. max/min in main residue(s)
|
PLAT214
|
2
|
Test ratio a.d.p. max/min in anion? or solvent?
|
PLAT215
|
3
|
Test for unusual disordered atom a.d.p. in main residue
|
PLAT216
|
3
|
Test for unusual disordered atom a.d.p. 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
|
4
|
Test Ueq(max)/Ueq(min) range for non-H atoms in solvent
|
PLAT222
|
3
|
Test Ueq(max)/Ueq(min) range for H atoms in non-solvent
|
PLAT223
|
4
|
Test Ueq(max)/Ueq(min) range for H atoms in solvent
|
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
]
|
PLAT241
|
2
|
Test for unusually high Ueq as compared with bonded neighbours
|
PLAT242
|
2
|
Test for unusually low Ueq as compared with bonded neighbours
|
PLAT243
|
4
|
Test for unusually high solvent Ueq as compared with bonded neighbours
|
PLAT244
|
4
|
Test for unusually low solvent Ueq as compared with bonded neighbours
|
PLAT250
|
2
|
Test for unusual anisotropic average Uij
|
PLAT301
|
3
|
Test for main residue(s) disorder
|
PLAT302
|
4
|
Test for (anion/solvent) disorder
|
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
|
PLAT318
|
2
|
Hybridization problem on N in main residue(s)
|
PLAT319
|
2
|
Hybridization problem on N in solvent/ion
|
PLAT320
|
2
|
Hybridization problem on C in main residue(s)
|
PLAT321
|
2
|
Hybridization problem on C in solvent/ion
|
PLAT322
|
2
|
Hybridization problem on non-C in main residue(s)
|
PLAT323
|
2
|
Hybridization 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 hydrogen atom on carbon with sp3-like geometry in the main residue
|
PLAT327
|
2
|
Check for possibly missing hydrogen atom on carbon with sp3-like geometry in the solvent/anion
|
PLAT328
|
2
|
Check for possibly missing H on potentially sp3 P
|
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 multiply substituted benzene C—C
|
PLAT334
|
2
|
Check average in multiply substituted benzene C—C
|
PLAT335
|
2
|
Check multiply substituted benzene C—C range
|
PLAT338
|
2
|
Check average torsion angle in cyclohexane 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]
|
PLAT350
|
3
|
Test for short C—H (ångstrom difference) XRAY: 0.96
|
PLAT351
|
3
|
Test for long C—H (ångstrom difference) XRAY: 0.96
|
PLAT352
|
3
|
Test for short N—H (ångstrom difference) XRAY: 0.87
|
PLAT353
|
3
|
Test for long N—H (ångstrom difference) XRAY: 0.87
|
PLAT354
|
3
|
Test for short O—H (ångstrom difference) XRAY: 0.82
|
PLAT355
|
3
|
Test for long O—H (ångstrom difference) XRAY: 0.82
|
PLAT360
|
2
|
Test for short C4—C4 (ångstrom difference) XRAY: 1.54
|
PLAT361
|
2
|
Test for long C4—C4 (ångstrom difference) XRAY: 1.54
|
PLAT362
|
2
|
Test for short C4—C3 (ångstrom difference) XRAY: 1.52
|
PLAT363
|
2
|
Test for long C4—C3 (ångstrom difference) XRAY: 1.52
|
PLAT364
|
2
|
Test for short C4—C2 (ångstrom difference) XRAY: 1.46
|
PLAT365
|
2
|
Test for long C4—C2 (ångstrom difference) XRAY: 1.46
|
PLAT366
|
2
|
Test for short C?—C? (ångstrom difference) XRAY: 1.50
|
PLAT367
|
2
|
Test for long C?—C? (ångstrom difference) XRAY: 1.50
|
PLAT368
|
2
|
Test for short C3—C3 (ångstrom difference) XRAY: 1.34
|
PLAT369
|
2
|
Test for long C3—C3 (ångstrom difference) XRAY: 1.34
|
PLAT370
|
2
|
Test for short C3—C2 (ångstrom difference) XRAY: 1.31
|
PLAT371
|
2
|
Test for long C3—C2 (ångstrom difference) XRAY: 1.31
|
PLAT372
|
2
|
Test for short C2—C2 (ångstrom difference) XRAY: 1.25
|
PLAT373
|
2
|
Test for long C2—C2 (ångstrom difference) XRAY: 1.25
|
PLAT374
|
2
|
Test for long N—N bond (> 1.45 Å)
|
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 (HL = halogen)
|
PLAT432
|
2
|
Test for short non-bonding inter X⋯Y contacts
|
PLAT433
|
4
|
Test for short non-bonding minor⋯minor inter X⋯Y 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 solvent accessible voids
|
PLAT602
|
4
|
Test for too large solvent accessible voids
|
PLAT603
|
4
|
Test for too large unit cell for void search
|
PLAT604
|
4
|
Test for too many 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 problem 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
|
1
|
Test for consistency of contact distances and coordinates in CIF
|
PLAT725
|
1
|
Test for consistency of H-bond D—H distances and coordinates in CIF
|
PLAT726
|
1
|
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 angle s.u.'s and coordinate s.u.'s in CIF
|
PLAT733
|
1
|
Test for consistency of torsion s.u.'s and coordinate s.u.'s in CIF
|
PLAT734
|
1
|
Test for consistency of contact distance s.u.'s and coordinate s.u.'s in CIF
|
PLAT735
|
1
|
Test for consistency of H-bond D—H distance s.u.'s and coordinate s.u.'s in CIF
|
PLAT736
|
1
|
Test for consistency of H-bond H⋯A distance s.u.'s and coordinate s.u.'s in CIF
|
PLAT737
|
1
|
Test for consistency of H-bond D⋯A distance s.u.'s and coordinate s.u.'s in CIF
|
PLAT738
|
1
|
Test for consistency of H-bond D—H⋯A angle s.u.'s and coordinate s.u.'s in CIF
|
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)
|
PLAT779
|
2
|
Test for suspect angle in CIF (not caught otherwise)
|
PLAT780
|
2
|
Test whether coordinates form a connected set
|
PLAT790
|
4
|
Test whether c.g. residue in unit-cell box
|
PLAT798
|
4
|
Test for alphanumeric label on coordinate record
|
PLAT799
|
4
|
Test for alphanumeric label on displacement-parameter record
|
PLAT801
|
4
|
Test for missing, incomplete or out-of-order cell data
|
PLAT802
|
1
|
Test for input lines longer than 80 characters
|
PLAT803
|
1
|
Test for loop problem in CIF-read
|
PLAT804
|
4
|
Test for ARU-pack problem in PLATON
|
PLAT805
|
4
|
Test for insufficient coordinate data
|
PLAT806
|
4
|
Test for insufficient Uij data
|
PLAT810
|
4
|
Test for out-of-memory problem
|
PLAT850
|
4
|
Test for BASF/TWIN problem in SHELXL
|