About disorder. It all has to do when comparing one unit-cell to another. I believe that there are several types of disorder:
1) a fragment in the molecule in a different location (e.g. rotated), e.g., a floppy end of a molecule.
2) the complete absence of a particular species (usually co-crystallized solvents)
3) the complete relocation of a species (solvents of counter ions)
when one averages out the occupancy of that particular location in space, an atom may have a probability of less than 1 to be found there.
Crystallography basically determines the probability to find electrons (and their associated nuclei, i.e., therefor atoms, but indirectly so) at a particular location in a unit-cell. (I am afraid I did not keep that under 25 words, though)l.
Ren�
On Oct 14, 2004, at 6:47 PM, Peter Murray-Rust wrote:
Q: Does anyone know any reason why we should not leave the coordinates alone ... as in the file?
No
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