Bob Hanson said:
> At least one temperature factor is implausible or meaningless but agrees
> with the value given in the paper.
Yes Bob. This illustrates how useful a Jmol drawing of the anisotropic
temperature factors is for picking up non-physical amplitudes. It is also
nice that when the reported Uij is non-positive definite the ellipsoid is
replaced by a square, so you see immediately there is a problem with the
structure. Zachariasen once said of early crystallographic data that "the
temperature factors are all nonsense and will have to be done again".
Maybe its not quite as bad today, but it's still true that temperature
factors are a sink for all kinds of systematic errors in the data. A
drawing is worth a thousand words to describe such problems with the
refinement.
Alan. BTW, sorry for the "Cloop" bug in the CIFs - now corrected.
______________________________________________
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
<[EMAIL PROTECTED]> +33.476.98.41.68
http://www.NeutronOptics.com/hewat
______________________________________________
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