> I am wondering whether there is an easy to use tool that will take a
>SHELX format intensity file and instrumental parameters (or even without
>these) and calculate a powder pattern out of that.
>
> I know that sometime ago someone asked exactly the question I am now
>asking, but if I recall correctly the answer involved using Koalariet, which
>is a program with which I am not conversant.
>
> Thanks, AlexY
>
>Dr. Alexandre F. T. Yokochi
>Assistant Professor (Senior Research)
>Director, X-ray Crystallographic Facilities
>Department of Chemistry
>Oregon State University
>Corvallis, OR 97331-4003
>
>Ph# (541) 737-6724 Email: [EMAIL PROTECTED]
>Fax# (541) 737-2062 Web Page: crystal.chem.orst.edu/~alexy (temporarily
>unavailable)
Could any responses on this be posted to the list as
I would be interested in hearing of such a program if
it exists.
While most of the single crystal suites will
generate a powder pattern from a Shelx INS structure file
(Platon/System S, ORTEX and WinGX); as far as I can tell,
they will not generate pseudo-powder patterns from HKL
intensity lists. More effort seems to have gone the
other way in creating Pawley and Le Bail methods.
Doing this type of thing properly from Shelx HKL data
in Koalariet would not be that much fun(?).
Lachlan.
Lachlan M. D. Cranswick
Geosciences - Lamont-Doherty Earth Observatory, Columbia University
PO Box 1000, 61 Route 9W Palisades, New York 10964-1000 USA
Tel: (845) 359-8302 Fax: (845) 365-8155
E-mail: [EMAIL PROTECTED] WWW: http://www.ldeo.columbia.edu
CCP14 Xtal Software Website: http://www.ccp14.ac.uk
