Powder Indexing

Software References Imported file formats Exported file formats 

MolXtl MolXtl molecular graphics for small molecule crystallography, D. W. Bennett, J. Appl. Crystallogr., 2004, 37, 1038 MolXtl, Shelx, Xmol XYZ, CIF, PDB, Z matrix MolXtl, Xmol XYZ, CIF, PDB, Z matrix, Xtl Cartesian XTC 

Open Babel Open Babel, http // openbabel.sourceforge.net/ (accessed Mar 2005), 2005 Wide variety of primarily Cartesian molecular modeling formats Wide variety of primarily Cartesian molecular modeling formats 

ORTEP III for ORTEP 3 for Windows a version of Shelx, CIF, GX, Platon SPF, ORTEP, Shelx, XYZ 

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Shirley R (2002) The CRYSFIRE 2002 system for automatic powder indexing user s manual (Guildford The Lattice Press)... 

Shirley R., The CRYSFIRE System for Automatic Powder Indexing User s Manual (The Lattice Press, 41 Guildford Park Avenue, Guildford, Surrey GU2 5NL, England, 1999). ... 

Werner, P.E., L. Eriksson, and M. Westdahl, TREOR, a Semi-Exhaustive Trial and Error Powder Indexing Program for All Symmetries, Ibid. 18 367 (1985). 

P.-E. Werner, L. Eriksson and M. Westdahl, A semi-exhaustive trial-and-error powder indexing program for all symmetries, J. Appl. Cryst. 18, 367 (1985). 

Powder indexing is not like structure analysis, which works well on good data and will usually get by on poor data given a little more time and attention. Powder indexing works beautifully on good data, but with poor data it will usually not work at all. 

Lzon New powder indexing programs for any symmetry which combine grid search with successive dichotomy, R. Shirley and D. Louer, Acta Crystallogr., Sect. A, 1978, 34, S382 Crysfire... 

C. Powder Indexing completes a comprehensive package of software modules for crystal structure determination from powder data. It is possible to establish unit cell and symmetry information, and use this to assist Rietveld refinement or crystal structure predictions. 

Shirley, R. Data accuracy for powder index. Natl. Bur. Stand. (US) Spec. Publ. No. 567, 1980. 

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