From: Patrick C. <car...@sa...> - 2012-07-28 02:11:19
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I seem to be getting different behavior for some of the symmetry commands when I read a CIF than when I read a SHELXL .res file. With a CIF, load "" {555 555 1} produces a cell with the molecules normalized so the centers of gravity are inside the cell (as it should). But a .res file with load "" {555 555 1} does not provide normalized co-ordinates. It behaves the same as load "" {555 555 0}. Jmol version is 12.2.33. Pat Carroll Patrick J. Carroll, Ph.D. Director, X-ray Crystallography Facility Department of Chemistry University of Pennsylvania Philadelphia, PA Phone: 215-898-3505 Web: http://macxray.chem.upenn.edu |