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.
I'm sure that a number of you will have thoughts on the matter! :-)
Roll on weekend.........
Pam
