Article View: sci.techniques.xtallography
Article #93Example why Platon/Addsym should be mandatory for crystallographers?
From: Lachlan Cranswick
Date: Wed, 16 Aug 2000 01:20
Date: Wed, 16 Aug 2000 01:20
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3990 bytes
I hope this isn't considered too "hyped up" but there is
a new Platon/Addsym tutorial on the CCP14 site titled:
"An example of why Platon/Addsym should be considered a mandatory
program for all crystallographers"
http://www.ccp14.ac.uk/tutorial/platon/addsymb.htm
This is based on the structure and spacegroups involved with the
recent Short Communication in Acta Cryst "P1 or P-1? Corrigendum",
Acta Cryst B56 (2000) 744 from Richard E. Marsh
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As posted before: "Addsym (building on Yvon LePage's powerful
published MISSYM (C) algorithm) allows the identification of missed
symmetry; which thus minimizes the chances of publishing structures
in the wrong spacegroup. It can also identify miss-fitting atoms for
the benefit of the crystallographer who can then check if these
are legitimately breaking a possible better symmetry."
The above tutorial includes all the NIXQAM related files in
Shelx format that people can try out for themselves if in
the mood.
The Original Triclinic P1 structure (published 1997)
The revised Monoclinic C2 structure (1999)
The Platon/Addsym Orthorhombic Fdd2 solution (2000)
It also shows how easy Platon can be used to routinely check
for missing symmetry in structure files - and output an
updated Shelx file if some extra symmetry is found.
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Platon by Ton Spek is available off the internet for UNIX
and Windows:
Homepage:
http://www.cryst.chem.uu.nl/platon/
Mirrors:
UK http://www.ccp14.ac.uk/ccp/web-mirrors/platon-spek/platon/
CA http://ccp14.sims.nrc.ca/ccp/web-mirrors/platon-spek/platon/index.html
AU ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/platon-spek/platon/index.html
FTP Download of Platon for UNIX:
ftp://xraysoft.chem.uu.nl/pub/
Mirrors:
UK http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/platon-spek/pub/
ftp://ftp.ccp14.dl.ac.uk/ccp14/ftp-mirror/platon-spek/pub/
CA http://ccp14.sims.nrc.ca/ccp/ccp14/ftp-mirror/platon-spek/pub/
AU ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/platon-spek/pub/
======
Platon for Windows (ported by Louis Farrugia)
http://www.chem.gla.ac.uk/~louis/platon97/
Mirrors:
UK http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/platon97/
CA http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/platon97/index.html
AU ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/farrugia/~louis/platon97/index.html
======
Any corrections, suggestions, etc for the above tutorial greatfully
accepted.
Lachlan.
-------
Lachlan M. D. Cranswick
Collaborative Computational Project No 14 (CCP14)
for Single Crystal and Powder Diffraction
Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703 Fax: +44-1925-603124
E-mail: l.cranswick@dl.ac.uk Ext: 3703 Room C14
http://www.ccp14.ac.uk
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