When Jmol (version 11) reads SHELXL .res files, it apparently does
not correctly produce all of the symmetry operations. The center of
symmetry operation in centrosymmetric space groups is not in
operation. For example, in space group P21/c, the SHELXL file lists :
LATT 1
SYMM -X, .50+Y, .50-Z
Thus, there should be four symmetry operations:
X, Y, Z (this position is ALWAYS present!)
-X, -Y, -Z (this is produced by the LATT 1
instruction - when LATT is
positive, a center of symmetry is present)
-X, .50+Y, .50-Z (from the SYMM line)
X, -.50-Y, -.50+Z (by the action of the
LATT 1 instruction)
I think the action of the LATT 1 instruction is not being taken into account.
Pat Carroll
Chem Dept
U of Penn
-------------------------------------------------------------------------
Take Surveys. Earn Cash. Influence the Future of IT
Join SourceForge.net's Techsay panel and you'll get the chance to share your
opinions on IT & business topics through brief surveys -- and earn cash
http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
