>
> The number of papers published in crystallography which
> have incorrect space group or cell choice are quite numerous.
> Databases should show exactly the same number (5-10%
> or even more ??).
>
Has anyone applied the Addsym algorithm (reimplementation
of the Yvon LePage algorithm) from Platon to
the ICSD database in the same way Ton Spek tested out
a subset of the Cambridge database?
There is a page on the Platon site showing some of the
results on the Cambridge database. Many possible
misassigned spaceg4roups could be found very
automatically.
for info on Addsym and Platon, check:
http://www.ccp14.ac.uk/tutorial/platon/addsym.htm
Includes link to:
PLATON/ADDSYM analysis of all 1970 Cc structures
in the CSD (apr 1999).
Lachlan.
--
Lachlan M. D. Cranswick
Collaborative Computational Project No 14 (CCP14)
for Single Crystal and Powder Diffraction
15th December 1999 to 4th March 2000
Queen's University, Dept Geological Sciences,
Miller Hall, Union St, Kingston, Ontario
Canada, K7L 3N6
Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703 Fax: +44-1925-603124
E-mail: [EMAIL PROTECTED] Ext: 3703 Room C14
http://www.ccp14.ac.uk
