#*************************************************************************
# check.def contains the tests, error thresholds and warning messages
# issued by the program PLATON when run in the 'VALIDATION' mode
#
# This file is read when PLATON is called with the '-u' switch
# (e.g. 'platon -u sk1500.cif')
#
# - Test output will be in the order as defined implicitly below
#
# - Tests are identified with three-digit numbers
# _0xx - general
# _1xx - cell/symmetry
# _2xx - adp-related
# _3xx - intra geometry
# _4xx - inter geometry
# _5xx - coordination geometry
# _6xx - void tests
# _7xx - varia
#
# - All tests are defined as two line stanzas
# The first line gives the test-number and thresholds (A4, 3A5)
# E.g. _klm crit_1 crit_2 crit_3
# The second line defines the message (A55).
# E.g. 'Structure contains solvent accessible Voids of $F A**3'
#
# $I defines where (optionally) an 'integer' threshold/value will be
placed
# $F defines where (optionally) a 'real' threshold/value will be placed
# $A defines where an atom label is inserted (first)
# $B defines where an atom label is inserted (second)
#
# Tests (value > crit) are done from right to left (ie crit_3 crit_2
crit_1)
#
# NOTE: The list below is incomplete. Criteria somewhat arbitrary as
yet
#***************************************************************************
# >>> Definition of Notification Levels (3A8) _000 ALERT C
ALERT B ALERT A
#---------------------------------------------------------------------------
# >>> Listing header on file *.chk (Pseudo Request)
_001
# PLATON/CHECK run versus check.def (exp) version 06/08/98
#---------------------------------------------------------------------------
# >>> Report Cell Data (Pseudo Request)
_002
# CELL
#---------------------------------------------------------------------------
# >>> Report SpaceGroup (Pseudo Request)
_003
# SpaceGroup
#---------------------------------------------------------------------------
# >>> Report Moiety Formula (Pseudo Request)
_004
# MoietyFormula
#---------------------------------------------------------------------------
# >>> Report Sum Formula (Pseudo Request)
_005
# SumFormula
#---------------------------------------------------------------------------
# >>> Report MW
_006
# MW
#---------------------------------------------------------------------------
# >>> Report Density
_007
# Dx
#---------------------------------------------------------------------------
# >>> Report Z (Pseudo Request)
_008
# Z
#---------------------------------------------------------------------------
# >>> Report Mu (Pseudo Request)
_009
# Mu
#---------------------------------------------------------------------------
# >>> Report Transmission (Pseudo Request)
_010
# T
#---------------------------------------------------------------------------
# >>> Report Estimated Transmission (Pseudo Request)
_011
# T
#---------------------------------------------------------------------------
# >>> Check R(int)
_020 0.10 0.15 0.20
Large R(int) ................................. $F
#---------------------------------------------------------------------------
# >>> Check Expected number of Reflections (Max = 1 Centro, 2
- non-centro)
_021 0.10 1.00 1.00
Ratio Observed / Expected Reflections (too) high $F
#---------------------------------------------------------------------------
# >>> Check Expected number of Reflections
_022 0.05 0.10 0.15
Ratio Observed / Expected Reflections too Low $F
#---------------------------------------------------------------------------
# >>> Check Theta-Max
_023 .005 .025 0.05
Resolution (too) Low [sin(th)/Lambda < 0.6]... $F Deg #---------------------------------------------------------------------------
#>>> Check need for Extinction Correction Par
_030 0.3 0.4 1.0
Refined Extinction parameter within range .... $F Sigma
#---------------------------------------------------------------------------
# >>> Check su Flack Parameter
_032 0.2 10.0 10.0
Std Uncertainty in Flack parameter too high .. $F
#---------------------------------------------------------------------------
# >>> Check Flack Parameter value
_033 0.3 10.0 10.0
Flack Parameter value deviates from zero ..... $F
#---------------------------------------------------------------------------
# >>> Test for H-atoms [0,1]
_040 0.0 99.0 99.0
No H-atoms in this Carbon containing compound
#---------------------------------------------------------------------------
# >>> Test SumFormula
_041 0.0 99.0 99.0
Calculated and Reported SumFormula Differ
#---------------------------------------------------------------------------
# Test MoietyFormula
_042 0.0 99.0 99.0
Calculated and Reported MoietyFormula Differ
#---------------------------------------------------------------------------
# Test for MolWeight
_043 0.03 0.1 1.0
Check Reported Molecular Weight ...............$F
#---------------------------------------------------------------------------
# Check Reported with calculated density
_044 .001 0.1 0.1
Calculated and Reported Dx Differ
#---------------------------------------------------------------------------
# Check Reported and Calculated Z
_045 0.0 1.0 1.0
Calculated and Reported Z differ
#---------------------------------------------------------------------------
# >>> Test for mu given [0,1]
_050 0.0 0.0 0.0
absorption coefficient mu missing
#---------------------------------------------------------------------------
# >>> Test for difference mu(cif) with mu(calc) [%]
_051 1 5 10
Mu(calc) and Mu(CIF) ratio differs from 1.0 by $F %
#---------------------------------------------------------------------------
# >>> Test for specification absorption correction method
[0,1]
_052 0.0 0.0 0.0
(proper) absorption correction method missing
#---------------------------------------------------------------------------
# >>> Test for specification xtal_dimension_min [0,1]
_053 0.0 0.0 0.0
minimum crystal dimension missing
#---------------------------------------------------------------------------
# >>> Test for specification xtal_dimension_mid [0,1]
_054 0.0 0.0 0.0
median crystal dimension missing
#---------------------------------------------------------------------------
# >>> Test for specification xtal_dimension_max [0,1]
_055 0.0 0.0 0.0
maximum crystal dimension missing
#---------------------------------------------------------------------------
# >>> Test for specification xtal_radius [0,1]
_056 0.0 0.0 0.0
crystal radius missing
#---------------------------------------------------------------------------
# >>> Test for correction for absorption needed
_057 1.1 1.2 1.3
Correction for absorption required RT(exp) =$F
#---------------------------------------------------------------------------
# >>> Test for specification Tmax [0,1]
_058 0.5 0.5 0.5
maximum transmission factor missing
#---------------------------------------------------------------------------
# >>> Test for specification Tmin [0,1]
_059 0.5 0.5 0.5
minimum transmission factor missing
#---------------------------------------------------------------------------
# >>> RR Test
_060 1.10 1.50 2.00
Ratio Tmax/Tmin (Exp-to-Rep) (too) large ..... $F
#---------------------------------------------------------------------------
# >>> RR' Test
_061 0.10 0.25 0.50
Tmax/Tmin Range Test RR' too large ........... $F
#---------------------------------------------------------------------------
# >>> Rescale Tmin & Tmax
_062 0 2 2
Rescale T(min) & T(max) by ................... $F
#---------------------------------------------------------------------------
# >>> Test for Crystal Size
_063 0.5 1.0 1.0
Crystal Probably too Large for Beam Size ..... $F mm
#---------------------------------------------------------------------------
# >>> Test for T(max) .GE. T(min)
_064
Reported T(min) is greater than Reported T(max)
#---------------------------------------------------------------------------
# >>> Test for applicability of (semi-)empirical abs.corr.
[0,1]
_065 3.0 3.0 3.0
crystal requires numerical correction mu*tmid =$F
#---------------------------------------------------------------------------
# >>> Test for duplicate labels
_070 0.5 10.0 10.0
Coordinate list contains duplicate atom label $A
#---------------------------------------------------------------------------
# >>> Test maximum shift/error
_080 0.05 0.10 0.20
Maximum shift/error ...........................$F
#---------------------------------------------------------------------------
# >>> Test for reasonable R1
_082 0.07 0.08 0.10
High R1 value .................................$F
#---------------------------------------------------------------------------
# >>> Test for reasonable R2
_084 0.15 0.20 0.25
High R2 value .................................$F
#---------------------------------------------------------------------------
# >>> Test for reasonable S
_086 50 50 50
Unsatisfactory S value ........................$F
#---------------------------------------------------------------------------
# >>> Test for reasonable Data / parameter ratio
_088 10 10 10
Poor Data / Parameter ratio ...................$F
#---------------------------------------------------------------------------
# >>> Test for reasonable Data / parameter ratio
_089 10.0 10.0 12.5
Poor Data / Parameter ratio ...................$F
#---------------------------------------------------------------------------
# >>> Test for residual density maximum given [0,1]
_095 0 0 0
No residual density extrema given
#---------------------------------------------------------------------------
# >>> Test for residual density maximum given [0,1]
_096 0 0 0
No residual density extrema given
#---------------------------------------------------------------------------
# >>> Test maximum residual density
_097 1.0 1.5 2.5
Maximum (positive) residual density ...........$F e/A^3
#---------------------------------------------------------------------------
# >>> Test for minimum residual density
_098 1.0 1.5 2.5
Minimum (negative) residual density ...........$F e/A^3
#---------------------------------------------------------------------------
# >>> Test for minimum residual density less zero [0, 1]
_099 0.0 0.0 0.0
Minimum (negative) residual density .GE. 0 !!..$F e/A^3
#===========================================================================
# >>> Test for additional translational symmetry [0, 1]
_110 0.5 999 999
ADDSYM detects potential lattice centering or halving
#---------------------------------------------------------------------------
# >>> Test for additional centre of symmetry [0, 1]
_111 0.5 999 999
ADDSYM detects possible centre of symmetry
#---------------------------------------------------------------------------
# >>> Test for additional centre of symmetry [0, 1]
_112 0.5 999 999
ADDSYM detects additional symmetry elements
#===========================================================================
# >>> Test for consistent _symmetry_space_group_name_H-M and
Symm Opp
_120 0 10 10
Reported SPGR $A inconsistent with explicit $B
#===========================================================================
# >>> Test for valid _symmetry_space_group_name_H-M
_121 0 10 10
Invalid _symmetry_space_group_name_H-M ........ $A
#===========================================================================
# >>> Test for ? _symmetry_space_group_name_H-M
_122 0 0 0
No _symmetry_space_group_name_H-M given
#===========================================================================
# >>> Test for Interpretable SpaceGroup Symmetry
_123 0 0 0
Uninterpretable or inconsistent SpaceGroup Info
#===========================================================================
# >>> Test for Cubic: a = b = c
_130 0 0 0
Cubic : a, b & c dimensions differ
#===========================================================================
# >>> Test for Cubic: alpha = beta = gamma = 90
_131 0 0 0
Cubic : alpha, beta and gamma should be 90 deg exact
#===========================================================================
# >>> Test for Trigonal/Hexagonal : a = b
_132 0 0 0
Trigonal/Hexagonal a and b differ
#===========================================================================
# >>> Test for Trigonal/Hexagonal : alpha = beta = 90
_133 0 0 0
Trigonal/Hexagonal alpha and beta should be 90 deg exact
#===========================================================================
# >>> Test for Trigonal/Hexagonal : gamma = 120
_134 0 0 0
Trigonal/Hexagonal gamma should be 120 deg exact
#===========================================================================
# >>> Test for Tetragonal: a = b
_135 0 0 0
Tetragonal: a and b should be equal
#===========================================================================
# >>> Test for Tetragonal: alpha = beta = gamma = 90
_136 0 0 0
Tetragonal: alpha, beta & gamma should be 90 deg exact
#===========================================================================
# >>> Test for Orthorhombic: alpha = beta = gamma = 90
_137 0 0 0
Orthorhombic: alpha, beta & gamma should be 90 deg exact
#===========================================================================
# >>> Test for Monoclinic more than 1 angle off 90 degrees
_138 0 0 0
Monoclinic: More than one angle unequal 90.0 deg exact
#===========================================================================
# >>> Test for Rhombohedral a = b = c
_139 0 0 0
Rhombohedral: a, b & c are not all equal exactly
#===========================================================================
# >>> Test for Rhombohedral alpha = beta = gamma
_140 0 0 0
Rhombohedral: alpha, beta & gamma are not all equal
#===========================================================================
# >>> su on a - axis small or missing
_141 0 10 10
su on a - axis small or missing (x 100000) $I Ang.
#===========================================================================
# >>> su on b - axis small or missing
_142 0 10 10
su on b - axis small or missing (x 100000) $I Ang.
#===========================================================================
# >>> su on c - axis small or missing
_143 0 10 10
su on c - axis small or missing (x 100000) $I Ang.
#===========================================================================
# >>> su on alpha small or missing
_144 0 10 10
su on alpha small or missing (x 10000) $I Deg.
#===========================================================================
# >>> su on beta small or missing
_145 0 10 10
su on beta small or missing (x 10000) $I Deg.
#===========================================================================
# >>> su on gamma small or missing
_146 0 10 10
su on gamma small or missing (x 10000) $I Deg.
#===========================================================================
# >>> Check Volume
_150 .50 1.0 10.0
Volume as calculated differs from that given = $F Ang-3
#===========================================================================
# >>> Check for esd on Volume
_151 0 10 10
No su (esd) given on Volume
#===========================================================================
# >>> Missing x-coordinate su
_161 0 10 10
Missing or Zero su (esd) on x-coordinate for atom $A
#===========================================================================
# >>> Missing y-coordinate su
_162 0 10 10
Missing or Zero su (esd) on y-coordinate for atom $A
#===========================================================================
# >>> Missing z-coordinate su
_163 0 10 10
Missing or Zero su (esd) on z-coordinate for atom $A
#===========================================================================
# >>> Test for isotropic non-H atoms in main residue(s)
_201 0 0 10
# isotropic non-H atoms in main residue(s) = $I
#---------------------------------------------------------------------------
# >>> Test for isotropic non-H atoms in anion ? or solvent ?
_202 0 50 50
$I isotropic non-H atoms in anion/solvent
#---------------------------------------------------------------------------
# >>> Test for NPD ADP's (1.0) in main residue(s)
_211 0 0 0.5
ADP of atom $A is non-positive-definite
#---------------------------------------------------------------------------
# >>> Test for NPD ADP's in anion? & solvent ? [0, 1]
_212 0 0.5 99
ADP of atom $A is non-pos-definite (anion/solvent)
#---------------------------------------------------------------------------
# >>> Test ratio adp max/min in main residue(s)
_213 3.0 4.0 5.0
Atom $A has ADP max/min ratio ............$F
#---------------------------------------------------------------------------
# >>> Test ratio adp max/min in anion ? or solvent ?
_214 4.0 5.0 6.0
Atom $A (Anion/Solvent) ADP max/min ratio $F
#---------------------------------------------------------------------------
# >>> Test Ueq(max)/Ueq(Min) range for non-H atoms
_220 2.5 3.5 4.5
Large Non-Solvent $AUeq(max)/Ueq(min) ... $F range
#---------------------------------------------------------------------------
# >>> Test Ueq(max)/Ueq(Min) range for non-H atoms
_221 3.0 4.0 5.0
Large Solvent/Anion $AUeq(max)/Ueq(min)...$F range
#---------------------------------------------------------------------------
# >>> Test Ueq(max)/Ueq(Min) range for H atoms
_222 3.0 4.0 5.0
Large Non-Solvent H Ueq(max)/Ueq(min) ....... $F range
#---------------------------------------------------------------------------
# >>> Test Ueq(max)/Ueq(Min) range for H atoms
_223 3.0 4.0 5.0
Large Solvent/Anion H Ueq(max)/Ueq(min) ...... $F range
#---------------------------------------------------------------------------
# >>> Hirshfeld Rigid-Bond Test (Acta Cryst (1976),A32,239-244
_230 5.0 7.0 9.0
Hirshfeld test diff for $A- $B= $F esd(su)
#---------------------------------------------------------------------------
# >>> Hirshfeld Rigid-Bond Test (Acta Cryst (1976),A32,239-244
_231 7.0 9.0 11.0
Hirshfeld test (solvent) for $A- $B $F esd(su)
#===========================================================================
# >>> Test for main residue(s) disorder %
_301 0 25 50
Main residue disorder .........................$F %
#---------------------------------------------------------------------------
# >>> Test for (anion/solvent) disorder %
_302 0 100 100
Anion/Solvent disorder ........................$F %
#---------------------------------------------------------------------------
# Test for isolated Hydrogen Atoms
_305 0 0 0
Isolated Hydrogen Atom .......................... $A
#---------------------------------------------------------------------------
# Test for isolated Oxygen Atoms
_306 0 0 0
Isolated Oxygen Atom ............................ $A
#---------------------------------------------------------------------------
# >>> Test for 'too close' (symmetry related) full weight
atoms
_310 0 0 0
Atom $A within $F Ang. from atom $B (Deleted)
#---------------------------------------------------------------------------
# >>> Hybridisation Problem on C in main residue(s)
_320 0 99 99
Hydridisation of $A suspect in main residue
#---------------------------------------------------------------------------
# >>> Hybridisation Problem on C in solvent/ion
_321 0 99 99
Hydridisation of $A suspect in solvent/ion
#---------------------------------------------------------------------------
# >>> Test for short C - H (Angstrom Difference) XRAY: 0.96
_350 0.1 0.2 0.3
Short C-H Bond (0.96A) $A - $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for long C - H (Angstrom Difference) XRAY: 0.96
_351 0.1 0.2 0.3
Long C-H Bond (0.96A) $A - $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for short N - H (Angstrom Difference) XRAY: 0.87
_352 0.1 0.2 0.3
Short N-H Bond (0.87A) $A - $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for long N - H (Angstrom Difference) XRAY: 0.87
_353 0.1 0.2 0.3
Long N-H Bond (0.87A) $A - $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for short O - H (Angstrom Difference) XRAY: 0.82
_354 0.1 0.2 0.3
Short O-H Bond (0.82A) $A - $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for long O - H (Angstrom Difference) XRAY: 0.82
_355 0.1 0.2 0.3
Long O-H Bond (0.82A) $A - $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for short C4 - C4 (Angstrom Difference) XRAY: 1.54
_360 0.1 0.2 0.3
Short C(sp3)-C(sp3) Bond $A - $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for long C4 - C4 (Angstrom Difference) XRAY: 1.54
_361 0.1 0.2 0.3
Long C(sp3)-C(sp3) Bond $A - $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for short C4 - C3 (Angstrom Difference) XRAY: 1.52
_362 0.1 0.2 0.3
Short C(sp3)-C(sp2) Bond $A - $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for long C4 - C3 (Angstrom Difference) XRAY: 1.52
_363 0.1 0.2 0.3
Long C(sp3)-C(sp2) Bond $A - $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for short C4 - C2 (Angstrom Difference) XRAY: 1.46
_364 0.1 0.2 0.3
Short C(sp3)-C(sp) Bond $A - $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for long C4 - C2 (Angstrom Difference) XRAY: 1.46
_365 0.1 0.2 0.3
Long C(sp3)-C(sp) Bond $A - $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for short C? - C? (Angstrom Difference) XRAY: 1.50
_366 0.1 0.2 0.3
Short? C(sp?)-C(sp?) Bond $A - $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for long C? - C? (Angstrom Difference) XRAY: 1.50
_367 0.1 0.2 0.3
Long? C(sp?)-C(sp?) Bond $A - $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for short C3 - C3 (Angstrom Difference) XRAY: 1.34
_368 0.1 0.2 0.3
Short C(sp2)-C(sp2) Bond $A - $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for long C3 - C3 (Angstrom Difference) XRAY: 1.34
_369 0.15 0.2 0.3
Long C(sp2)-C(sp2) Bond $A - $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for short C3 - C2 (Angstrom Difference) XRAY: 1.31
_370 0.1 0.2 0.3
Short C(sp2)-C(sp1) Bond $A - $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for long C3 - C2 (Angstrom Difference) XRAY: 1.31
_371 0.1 0.2 0.3
Long C(sp2)-C(sp1) Bond $A - $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for short C2 - C2 (Angstrom Difference) XRAY: 1.25
_372 0.1 0.2 0.3
Short C(sp)-C(sp) Bond $A - $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for long C2 - C2 (Angstrom Difference) XRAY: 1.25
_373 0.1 0.2 0.3
Long C(sp)-C(sp) Bond $A - $B = $F Ang.
#===========================================================================
# >>> Test for short non-bonding intra H..H contacts
_410 0.4 0.5 0.6
Short intra H..H contact: $A .. $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for short non-bonding inter H..H contacts
_411 0 0.3 0.5
Short inter H..H contact: $A .. $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for D-H without acceptor
_420 0 99 99 D-H
without acceptor ? $A - $B
#===========================================================================
# >>> Test for solvent accessible voids
_601 30 100 200
Structure contains solvent accessible VOIDS of $F A**3
#===========================================================================
# >>> Test for TOO LARGE solvent accessible voids
_602 0 10 10
Structure contains VERY LARGE solvent accessible VOID(S)
#===========================================================================