Lachlan M. D. Cranswick

Solving structures from powder diffraction data requires access to a range of software and database tools.  Required functionality includes; checking if the structure has already been solved; powder data conversion; peak profiling; indexing; unit cell refinement; structure solution; structure visualisation; Rietveld refinement; quality checking of the structure for errors; and publication options such as photo-realistic rendoring of structures.

This presentation will quickly go through currently available crystallographic programs for solving structures from powder diffraction data.  This will also include pointers where single crystal applications can be applied to powder diffraction based problems.  Example software includes Crysfire and Chekcell suites for powder indexing; Sirware EXPO for structure solution; Platon for structure quality checking and looking for possible missing spacegroup symmetry; and WinGX for photo-realistic rendoring of structures.  The emphasis will be on freely available software, but some mention will also be made of commercial options; especially for solving of structures.  While it is not possible to do justice to any one program in such a short time; on the principle that researchers are most in danger of not knowning what they do not know, programs and examples of their functionality will be quickly mentioned.

The talk notes will be available on the web such that the software can then be investigated by workshop participants at their leisure in their home laboratories.