On Sunday 08 July 2007 12:06, [EMAIL PROTECTED] wrote:
>
> I am trying to understand how the anisotropic displacement parameters
> output by shelxl in the form U11 U22 U33 U23 U13 U12 relate with the
> displacement in the x, y and z directions of say an ellipsoid in ORTEP.
> I used the reference
> R. W. Grosse-Kunstleve* and P. D. Adams
> J. Appl. Cryst. (2002). 35, 477±480
The definitive reference, and quite readable, is
K.N. Trueblood et al (1996).
"Atomic Displacement Parameter Nomenclature, report of a subcommittee on
atomic displacement parameter nomenclature".
Acta Crystallographica A52, 770-781.
Additional references cited at
http://skuld.bmsc.washington.edu/parvati/parvati_refs.html
--
Ethan A Merritt
Biomolecular Structure Center
University of Washington, Seattle 98195-7742
