Most Rietveld software has inbuilt Bond-length/angle
calculations. Some other (but not all) alternatives
include:
====================
Other user-friendly options (which do not give ESDs)
are the graphical structure viewing software:
GUI WinORTEP (which will read in a variety of file
formats including GSAS, Fullprof, LHPM) performs
bond-length/angle calculation:
http://www.chem.gla.ac.uk/~louis/ortep3/
http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/ortep3/
http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/ortep3/index.html
Platon by Ton Spek does this and a lot more in terms
of structure quality checking (it can read CIF and Shelx):
Refer:
http://www.ccp14.ac.uk/tutorial/platon/
(there are Windows and UNIX versions)
=====================
Dedicated programs that will generate bond length/angles
with ESDs (this can have varying degrees of dodginess if
the corellation matrix is not included):
ORFEE (also part of Rietan Rietveld)
ftp://ccl.osc.edu/pub/chemistry/software/SOURCES/FORTRAN/drawcrys
Sadian91 for DOS bond-length/bond-angle calculation
http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/csirominerals-anon-ftp/pub/xtallography/sadian91/
(W.H. Baur and D. Kassner: Sadian90 prepares input for DLS-76 (and does
other things as well. Z. Krist. Suppl. Issue, No. 3, 15 (1991)))
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: [EMAIL PROTECTED] Ext: 3703 Room C14
http://www.ccp14.ac.uk
