[Ifeffit] Problems with EXAFS Fitting of Metalloprotein Zinc Samples

[Bruce Ravel]

On 11/11/2015 08:52 AM, Farquhar, Erik wrote:
> Bond valence sums might come in handy as a sanity check if you are
> trying to justify a 4C site over 6C, although it doesn't handle
> geometric distortions very well (not likely to be an issue in your
> case). Have a look at Thorp, Inorg. Chem. 1992, 31, 1585-1588 DOI:
> 10.1021/ic00035a012 and Liu&Thorp, Inorg. Chem. 1993, 32, 19,
> 4102-4105, 10.1021/ic00071a023. Be aware that there is an error in
> the table in the first paper: the r0 values for Zn-O and Zn-S are
> transposed. Unfortunately a Zn-S r0 isn't given, but you might find
> one going back to the parent Brown & Altermott reference or
> alternatively can interpolate from Cu and Ni values.

Really excellent point!

Artemis has a few ways of integrating bond valence sums into the workflow:

http://bruceravel.github.io/demeter/artug/extended/bvs.html

B


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