X-Ray Crystallography Web Resources

Crystallography — Theory and Practice:


  • Mercury from the Cambridge Crystallographic Data Centre (CCDC) allows for easy visualization of your crystal structures from the .cif or .res files generated by our crystal structure refinements (as well as many other file formats).
  • The SHELX package of programs by Professor George Sheldrick of the Georg-August-Universität Göttingen is the gold standard for crystal structure refinement. SHELX is free to the academic community and can be downloaded using a password provided by Prof. Sheldrick upon registration.
  • OLEX2 is a gui for crystal structure refinement that also provides nice visualization and geometry tools, though its ability to produce graphics for publication is still limited. Users of our facility that do their own structure determinations are advised to check out this software. Dr. Ilia Guzei of the University of Wisconsin has put together a very nice introduction to OLEX2 in Q&A form.
  • Another gui, SHELXle, takes a different approach and is suitable for advanced users. Both OLEX2 and SHELXle interface with SHELX-2016 (and other refinement software).
  • PLATON is another refinement and visualization tool that also includes many software tools for dealing with refinement issues such as twinning and disorder. PLATON can also produce publication-quality ORTEP drawings in PostScript and other graphic formats, and can be interfaced with the free POV-Ray software to produce pretty pictures of your structures for presentations or websites.
  • PublCIF is a free tool from the IUCr (see below) for doing final edits on .cif files for publication. It is also the best tool for producing article submissions to the Acta Cryst. journals, some of which require that the entire paper be submitted as a .cif file. Another good CIF editing tool is EnCIFer, distributed by the CCDC.