Bob Hanson wrote:
I just meant that's how I implemented it -- for crystals -- where runs
are not the issue. (or are they?)
Well, somebody already mentioned the relation with partial occupancy, a
phenomenon found in crystals.
A quick check showed that of the 1400 CSD structures with a
trifluoromethylphenyl-group, 700 show disorder in the CF3 group.
Read this comment in the experimental section of ACACIQ.cif (and shiver):
F24-F26, F31-F33, F44-F46 and F51-F53, from four trifluoromethyl groups,
are disordered over two sites with occupancies 0.60:0.40. F34-F36,
F41-F43 and F54-F56, from three trifluoromethyl groups, are disordered
equally over two sites. The dichloromethane solvent molecule is also
disordered.
CSD software shows the disordered locations as crosses, not connected to
other atoms.
The current xtalx site treats all atoms as part of the same molecule and
draws bonds between all those fluor atoms.
[Try url http://www.cmbi.ru.nl/wetche/organic/ACACIQ.cif in the loader.]
So also here we have to decide how to separate the coordinates (prevent
bond generation) and to display the disorder.
Like showing the altloc positions transparent, to a degree determined
from the occupancy factor?
Hens
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