Zitat von "Whitfield, Pamela" <[EMAIL PROTECTED]>:
Afternoon all
After spending over 2 days making up a single file, I'd like to hear
some other opinions on the practical aspects of CIF files for
structures from powder data. This is partly a moan from trying to
get a 11000 line file to pass the CheckCIF when all of the items it
complains about are actually there from what I can tell. Although
optimizing data collection using VCT-type approaches is nice from a
statistics point of view, it's absolute hell when it comes to
creating the CIF file, and multiple phases just piles on the grief.
I almost wish I hadn't bothered with the internal standard.
Is there something a little wierd when the only powder program that
outputs reasonably detailed CIF files is GSAS? Editing these things
by hand is a complete pain in the *****! I think I've spent longer
creating the CIF file than I did to index, solve and refine the
structure.
FullProf also does a reasonable job of writing a CIF with some core
information.
In case you do not bother to eliminate all CheckCIF errors, but only
those which
are really crystallographically serious ones (who cares about the others), you
spent only 2 hours instead of 2 days editing. Thus, the pain in the *****
becomes only a pain in the **. That's what we call success.
Regards
-Holger
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Holger Kohlmann
Fachrichtung 8.1 - Chemie
Institut für Anorganische und Analytische Chemie und Radiochemie
Postfach 151150
66041 Saarbruecken
Germany
[EMAIL PROTECTED]
tel.: [+49] (681) 302 3378
fax [+49] (681) 302 4233
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