1.3.6.8 – ASYM-VALIDATION
This utility differs from '
FCF-VALIDATION' in that Friedel Pairs are not averaged in the
reflection count summary. This function offers validation of
.fcf files (in combination with
the associated
.cif) for completeness and unusual features. The result of the analysis can be
found in
name.ckf. Note: The 'data_' names in the
.cif and
.fcf should be identical.
1.3.6.9 - SUPPLEMENTARY MATERIAL
Generation of A4 formatted crystal data summary and coordinate, displacement parameter,
bonds, angles, torsion angle and hydrogen bond tables, suitable as printable supplementary
material.
1.3.6.10 – EXPECT-HKL – Estimate Number of expected reflections
An estimate of the number of reflections to be expected for the unit cell given in the
supplied
.res,
.cif or
.spf data as a function of the resolution and CuKa or MoKa radiation.
This estimate is approximate and usually deviates significantly from exact counts obtained
with the ASYM-EXPECT tool for small unit cells and cells with a significant amount of
systematic absences.
1.3.6.11 - PLATON CSD-CELL – Search the CSD for Related Lattices
PLATON generates, when invoked by clicking on
CSD-CELL with
a
.res, .cif or .res , a
.que file containing a search request for the CONQUEST program (
cqbatch). Subsequently
the
cqbatch program is executed, when accessible, from the current PLATON session. The
environment variable CSDHOME is assumed to be set
. Optionally, a CONQUEST
environment variable can be set with QUESTEXE to
cqbatch. The search is on structures
with similar lattices. A multiple entry CIF will be created. The ORTEP tool is automatically
invoked to loop through the entries by clicking on the
Next button in the side menu.
1.3.6.12 - CSD-QUEST Interface – Search the CSD for Related Structures
PLATON generates, when invoked by clicking on
CSD-QUEST with
a
.res, .
cif or
.res, a
.que file containing a search request for the CONQUEST program (
cqbatch). Subsequently
the
cqbatch program is executed, when accessible, from the current PLATON session. The
environment variable CSDHOME is assumed to be set
. Optionally, a CONQUEST
environment variable can be set with QUESTEXE to
cqbatch. This tool should be useful to
find related published work (including information on whether this structure was published
previously). A search on the main residues (i.e. residues with more than 9 atoms) is done
only for generality. Bonds to metals (often ambiguous) are not included in the search
request. A multiple entry CIF will be created. The ORTEP tool is automatically invoked to
loop through the entries by clicking on the
Next button in the side menu.
1.3.6.13 - STRUCTURE TIDY – Standardized Inorganic Structure Data
This is a PLATON implementation of the STRUCTURE TIDY (Parthe & Gelato (1984);
Gelato & E.Parthe (1987); Hu & E.Parthe (2004)) program for the standardization of
Inorganic crystal structure data. Invocation with a .
res,
.cif or
.spf structured file will
generate a
.sty styled file suitable to run STRUCTURE TIDY (optionally edited) in the
native mode. STRUCTURE TIDY as implemented in PLATON has two entry points:
1 -
Embedded: In this mode STRUCTURE TIDY is both callable from the the PLATON
main menu or with an instruction (STIDY) entered in the command window.
Example: Invoke
platon compound_name.cif and click on 'StructureTidy.
Input data for SeEu compound in I4/mcm
(st.spf) with listed output on
(ASCII)
or
(PostScript)
.
2 -
Native: In this mode a data file structured following the Structure Tidy style should be
provided.
Example Invoke
platon -Y data.sty.
Alternatively, with a symbolic link of 'stidy' to the platon executable: invoke
stidy data.sty.
1.3.6.14 - Strain Analysis
This routine carries out a strain analysis based on an algorithm described by Ohashi &
Burnham (1973). See also: Hazen & Finger (1982). The required data are the unit cell data
for two cells at different temperatures, optionally with their su's.
Example input file: (strain.spf)
TITL LOW ALBITE at 26 and 1127 Degrees C
CELA 8.141 12.79 7.157 94.225 116.597 87.772 26.0
CELB 8.278 12.863 7.180 92.780 116.045 87.718 1127
CSUA 0.007 0.009 0.004 0.058 0.048 0.052
CSUB 0.006 0.009 0.003 0.067 0.037 0.055
Output on strain.lis:
Titl: LOW ALBITE UNIT-CELL STRAIN 26 TO 1127 C (STEWART + VON LIMBACH, 1967)
Cell Parameters
===============
Before: 8.14100 12.79000 7.15700 94.22500 116.59700 87.77200 at 26.00 Deg.
After: 8.27800 12.86300 7.18000 92.78000 116.04500 87.71800 at 1127.00 Deg.
Standard Deviations For Cell 1:
0.00700 0.00900 0.00400 0.05800 0.04800 0.05200
Standard Deviations For Cell 2:
0.00600 0.00900 0.00300 0.06700 0.03700 0.05500
Angles Between XYZ and ABC Systems Strain Tensor Based on XYZ
=====================================================================================
+A +B +C
+X 26.60 90.00 90.00 0.2149069E-01 0.7216585E-02 0.1418302E-02
+Y 89.66 4.22 90.00 0.7216585E-02 0.7261276E-02 0.1260034E-01
+Z 116.60 94.22 0.00 0.1418302E-02 0.1260034E-01 0.3213644E-02
Strain Ellipsoid
================
Strain Unit Strain Angle with Rho Phi Proj.X Proj.Y Hemisphere
+X +Y +Z
Axis-1 0.2663E-01 0.2419E-04 36.88 59.54 71.27 71.27 32.36 60.5 38.4 +
Axis-2 0.1332E-01 0.1210E-04 125.89 56.90 53.24 53.24 137.04 -36.7 34.2 +
Axis-3 -0.7989E-02 -0.7256E-05 82.65 131.84 42.78 42.78 -79.14 7.4 -38.5 +
Crystallographic Axes
=====================
+A-Axis 26.60 89.66 116.60 116.60 0.38 61.8 0.4 -
+B-Axis 90.00 4.22 94.22 94.22 90.00 0.0 92.9 -
+C-Axis 90.00 90.00 0.00 0.00 0.00 0.0 0.0 +
Strain (Error) Unit Strain (Error) Angle With
==============================================================================================================
+A (Error) +B (Error) +C (Error)
Axis-1 0.2663E-01( 0.125E-02) 0.2419E-04( 0.113E-05) 54.94( 3.50) 61.19( 2.44) 71.27( 2.31)
Axis-2 0.1332E-01( 0.902E-03) 0.1210E-04( 0.820E-06) 142.09( 3.57) 59.97( 2.62) 53.24( 1.97)
Axis-3 -0.7989E-02( 0.100E-02) -0.7256E-05( 0.912E-06) 102.60( 1.56) 135.99( 1.39) 42.78( 1.52)
Volume 0.3197E-01( 0.176E-02) 0.2903E-04( 0.160E-05)