> The reason is that you've missed out one important term: the atomic
> displacement parameters (B-factors), which describe a combination of
> thermal motion and positional disorder between unit cells.
A somewhat niggling point: isn't it true that the thermal motion is
insignificant at 100K? Does anybody know of a paper which systematically
measures B-factors as a function of temperature? The asymptote of the
resulting curve would represent all of the non-thermal elements, right?
JPK
|