Beginners love to find advices. I was thinking that times
could have come to organize a "Structure Determination
from Powder Data Round Robin". Various approaches could
have been tested on real cases, supposing that some peoples
having structures solved very recently, not yet published,
agree to share these data with others wanting to test their own
methods. The whole Round should not have been longer than 6
months in order for the data owners to publish their
original work without delay. Data could have been
distributed as raw powder patterns together with the
formula and cell in order to compare only the structure
determination methods efficiency (not indexing nor sample
preparation...) for different kinds of compounds (organic,
inorganic, with or without heavy atoms...).
Clearly this is not a good idea. If I had to resume the
public domain available means for structure determination
from powder data, I would actually list two possibilities :
- Standard way as explained in :
http://fluo.univ-lemans.fr:8001/iniref/tutorial/indexa.html
- Monte Carlo as built in the new FULLPROF version.
I would be happy if I had forgotten other public domain
possibilities. Please send suggestions.
Best wishes,
Armel Le Bail - Universite du Maine - Laboratoire des Fluorures
CNRS UPRESA 6010 - Avenue O. Messiaen - 72085 Le Mans cedex 9 - France
Web : http://fluo.univ-lemans.fr:8001/