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 h_{min}…l_{max} |
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 T_{max} [0, 1] |
PLAT059 |
1 |
Test for specification T_{min} [0, 1] |
PLAT060 |
3 |
RR test |
PLAT061 |
3 |
RR′ test |
PLAT062 |
4 |
Rescale T_{min} and T_{max} |
PLAT063 |
3 |
Test for crystal size |
PLAT064 |
1 |
Test for T_{max} > T_{min} |
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) (Z_{max} < 18) |
PLAT090 |
3 |
Test for reasonable data/parameter ratio (non-centro) (Z_{max} > 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 U_{ij} data |
PLAT220 |
2 |
Test U_{eq}(max)/U_{eq}(min) range for non-H atoms in non-solvent |
PLAT221 |
4 |
Test U_{eq}(max)/U_{eq}(min) range for non-H atoms in solvent |
PLAT222 |
3 |
Test U_{eq}(max)/U_{eq}(min) range for H atoms in non-solvent |
PLAT223 |
4 |
Test U_{eq}(max)/U_{eq}(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 U_{eq} as compared with bonded neighbours |
PLAT242 |
2 |
Test for unusually low U_{eq} as compared with bonded neighbours |
PLAT243 |
4 |
Test for unusually high solvent U_{eq} as compared with bonded neighbours |
PLAT244 |
4 |
Test for unusually low solvent U_{eq} as compared with bonded neighbours |
PLAT250 |
2 |
Test for unusual anisotropic average U_{ij} |
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 sp^{3}-like geometry in the main residue |
PLAT327 |
2 |
Check for possibly missing hydrogen atom on carbon with sp^{3}-like geometry in the solvent/anion |
PLAT328 |
2 |
Check for possibly missing H on potentially sp^{3} 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 HH contacts |
PLAT411 |
2 |
Test for short non-bonding inter HH contacts |
PLAT412 |
2 |
Test for short non-bonding intra HH contacts (involving XH3) |
PLAT413 |
2 |
Test for short non-bonding inter HH contacts (involving XH3) |
PLAT414 |
2 |
Test for short non-bonding intra D—HH—X contacts |
PLAT415 |
2 |
Test for short non-bonding inter D—HH—X contacts |
PLAT416 |
2 |
Test for short non-bonding intra D—HH—D contacts |
PLAT417 |
2 |
Test for short non-bonding inter D—HH—D contacts |
PLAT420 |
2 |
Test for D—H without acceptor |
PLAT430 |
2 |
Test for short non-bonding inter DA contacts |
PLAT431 |
2 |
Test for short non-bonding inter HLA contacts (HL = halogen) |
PLAT432 |
2 |
Test for short non-bonding inter XY contacts |
PLAT433 |
4 |
Test for short non-bonding minorminor inter XY contacts |
PLAT480 |
4 |
Test for too large HA |
PLAT481 |
4 |
Test for too large DA |
PLAT482 |
4 |
Test for too small D—HA 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 HA distances and coordinates in CIF |
PLAT707 |
1 |
Test for consistency of H-bond DA distances and coordinates in CIF |
PLAT708 |
1 |
Test for consistency of H-bond D—HA 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 HA distances in CIF |
PLAT717 |
1 |
Test for label problem for H-bond DA distances in CIF |
PLAT718 |
1 |
Test for label problem for H-bond D—HA 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 HA distances and coordinates in CIF |
PLAT727 |
1 |
Test for consistency of H-bond DA distances and coordinates in CIF |
PLAT728 |
1 |
Test for consistency of H-bond D—HA 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 HA distance s.u.'s and coordinate s.u.'s in CIF |
PLAT737 |
1 |
Test for consistency of H-bond DA distance s.u.'s and coordinate s.u.'s in CIF |
PLAT738 |
1 |
Test for consistency of H-bond D—HA 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 HA distance s.u. in CIF |
PLAT747 |
1 |
Test for missing H-bond DA distance s.u. in CIF |
PLAT748 |
1 |
Test for missing H-bond D—HA 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 HA distance s.u. in CIF |
PLAT757 |
4 |
Test for senseless H-bond DA distance s.u. in CIF |
PLAT758 |
4 |
Test for senseless H-bond D—HA 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 U_{ij} data |
PLAT810 |
4 |
Test for out-of-memory problem |
PLAT850 |
4 |
Test for BASF/TWIN problem in SHELXL |