================================================================================
Molecular Symmetry see: T. Pilati & A. Forni, J.Appl.Cryst. (1998), 31, 503-504
For CSM, see: H. Zabrodsky et al. (1993) JACS, 115, 8278-8298
================================================================================
Resd # Inertial Moments Degree Symbol CSM RMS Tol
--------------------------------------------------------------------------------
1 116. 116. 115. 3 Oh 0.0105 0.0102 0.10
Symmetry element CSM and Max.Diff. Symmetry element CSM and Max.Diff.
1 [E ] x,y,z 0.0000 0.0000 2 [C3 ] y,z,x 0.0042 0.0080
3 [C2 ] -x,-y,z 0.0063 0.0086 4 [C4 ] x,z,-y 0.0105 0.0144
5 [C2 ] x,-y,-z 0.0084 0.0130 6 [C2 ] -x,y,-z 0.0063 0.0086
7 [Cs ] x,y,-z 0.0063 0.0086 8 [Ci ] -x,-y,-z 0.0000 0.0000
9 [C3 ] z,x,y 0.0042 0.0080 10 [C3 ] -y,z,-x 0.0098 0.0125
11 [C2 ] z,-y,x 0.0073 0.0106 12 [C3 ] -y,-z,x 0.0070 0.0121
13 [C3 ] y,-z,-x 0.0070 0.0121 14 [S6 ] y,-z,x 0.0098 0.0125
15 [S6 ] -y,-z,-x 0.0042 0.0080 16 [C3 ] z,-x,-y 0.0070 0.0121
17 [C4 ] -y,x,z 0.0084 0.0129 18 [C3 ] -z,x,-y 0.0070 0.0121
19 [C3 ] -z,-x,y 0.0098 0.0125 20 [S6 ] -z,x,y 0.0070 0.0121
21 [S6 ] -z,-x,-y 0.0042 0.0080 22 [C2 ] -x,-z,-y 0.0000 0.0000
23 [C2 ] -z,-y,-x 0.0031 0.0069 24 [C2 ] -y,-x,-z 0.0031 0.0069
25 [C4 ] -z,y,x 0.0084 0.0129 26 [C2 ] y,x,-z 0.0073 0.0106
27 [C4 ] x,-z,y 0.0105 0.0144 28 [S6 ] -y,z,x 0.0070 0.0121
29 [S6 ] z,x,-y 0.0098 0.0125 30 [Cs ] x,-y,z 0.0063 0.0086
31 [S6 ] y,z,-x 0.0070 0.0121 32 [S6 ] z,-x,y 0.0070 0.0121
33 [Cs ] -x,y,z 0.0084 0.0130 34 [C4 ] y,-x,z 0.0084 0.0129
35 [C2 ] -x,z,y 0.0084 0.0130 36 [C4 ] z,y,-x 0.0084 0.0129
37 [Cs ] x,-z,-y 0.0084 0.0130 38 [S4 ] -z,-y,x 0.0084 0.0129
39 [S4 ] -y,x,-z 0.0084 0.0129 40 [S4 ] -x,z,-y 0.0105 0.0144
41 [S4 ] z,-y,-x 0.0084 0.0129 42 [Cs ] -y,-x,z 0.0073 0.0106
43 [Cs ] z,y,x 0.0031 0.0069 44 [Cs ] y,x,z 0.0031 0.0069
45 [Cs ] x,z,y 0.0000 0.0000 46 [S4 ] y,-x,-z 0.0084 0.0129
47 [S4 ] -x,-z,y 0.0105 0.0144 48 [Cs ] -z,y,-x 0.0073 0.0106
2. Inter-molecular
This (experimental) routine attempts to identify symmetry relations between
crystallographically independent molecules.
In general there will be three outcomes of a NONSYM analysis:
- A symmetry direction is found compatible with the translation lattice. In such a
case, ADDSYM should have indicated what the read space group will be.
- A symmetry direction is found that is not compatible with the translation lattice,
i.e with a non-zero angle with all translation vectors in the lattice, and thus only
local.
A possible consequence could be disorder/twinning.
- No satisfactory local or global (pseudo) symmetry direction.
Instructions
The NONSYM feature is invoked either with a left-button-click on NONSYM or from the
keyboard:
CALC NONSYM
1.3.4.8 – LEPAGE – Report Higher Lattice Symmetry with the LePage Tool
The LEPAGE option in PLATON checks for possible higher metrical symmetry of the
lattice. It is based on the excellent algorithm published by LePage (1982), but coded
independently from scratch (Spek, 1988).
Keyboard I
nstruction options:
LEPAGE (mang[0.3]) (MaxDot[2]) (TwoAxCrit[0.5])
mang is an optional parameter setting an alternative angular maximum deviation from
metrical symmetry [default 0.3 degree].
MaxDot values greater than 2 may indicate non-merohedral twinning. The maximum value
is 6.
TwoAxCrit is a parameter determining whether a lattice vector 'coincides' with a reciprocal
lattice vector [default 0.5 Degree].
What is needed to run PLATON/LEPAGE is a small file ('x.spf') with the following
data/instructions
TITL text
CELL a b c alpha beta gamma
SPGR space group name (Can be the Laue equivalent)
LEPAGE
and run with the instruction:
platon x.spf
Note: The Space group information is used only to pick-up the current lattice centering type.
The alternative LATTICE instruction (i.e. LATT C for Space group C2/c) would be
sufficient.
Example of 'x.spf' (triclinic to cubic I)
TITL look for metrical symmetry
CELL 10 10 10 109.5 109.5 109.5
LATT P
LEPAGE
Alternatively, provide a RES, CIF, CSD or SPF structured dataset to PLATON and invoke
LEPAGE by clicking on the LEPAGE button in the PLATON opening menu or with the
instruction LEPAGE from the keyboard interface.
1.3.4.9 – DELRED – Report Higher Lattice Symmetry with the DELRED Tool
Delaunay Cell reduction and search for higher (pseudo) lattice symmetry.
See: Zimmermann & Burzlaff (1985) and Burzlaff & Zimmermann, (1985)
General Instruction: KDELRED (p1 [0.5] (p2 [1.0]))
p1 in a tolerance on lengths
p2 is a tolerance on angles
Data required on file x.spf:
TITL text
CELL a b c alpha beta gamma
SPGR space group name (Can be the Laue equivalent)
DELRED (p1 (p2))