Table A5.7.2.2

Strickland, P. R.; Hoyland, M. A.; McMahon, B.

doi:10.1107/97809553602060000757

International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon

pdf | chapter contents | chapter index | related articles

International Tables for Crystallography (2006). Vol. G. ch. 5.7, pp. 567-568

Table A5.7.2.2

P. R. Strickland,^a M. A. Hoyland^a and B. McMahon^a ^*

^a International Union of Crystallography, 5 Abbey Square, Chester CH1 2HU, England
Correspondence e-mail: bm@iucr.org

Table A5.7.2.2 | top | pdf |
List of data-validation tests applied by PLATON

Test name	Type	Purpose
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 $[\theta_{\rm max}]$
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: $[\alpha = \beta = \gamma = 90]$
PLAT132	1	Test for trigonal/hexagonal:
PLAT133	1	Test for trigonal/hexagonal: $[\alpha = \beta = 90]$
PLAT134	1	Test for trigonal/hexagonal: $[\gamma = 120]$
PLAT135	1	Test for tetragonal:
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
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
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 $[\beta]$ 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 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 U_ij data
PLAT810	4	Test for out-of-memory problem
PLAT850	4	Test for BASF/TWIN problem in SHELXL