SC-XRD Web Resources

Crystallography — Theory and Practice:

• An excellent tutorial on symmetry and space groups, written by Prof. Bruce Foxman of Brandeis University, may be found here: Symmetry and Space Group Tutorial
• Prof. Foxman has also put together a tutorial on the use of Apex2 data collection software (also somewhat pertinent for the Proteum2 macromolecular data collection program): Single Crystal Diffractometry using the Apex2 Software: A Tutorial
• From Martin Lutz of Utrecht University, Tips for Crystal Growing, which also has a link to another good page, Growing Crystals That Will Make Your Crystallographer Happy, by Paul Boyle of the University of Western Ontario.
• An excellent review of crystal growth techniques was published in 1994 by Jurg Hulliger: Chemistry And Crystal Growth, Angew. Chem. Int. Ed. Engl. 1994, 33, 143-162.

Software:

• 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.

Organizations:

• Cambridge Crystallographic Data Centre: Crystal data for any structure you intend to publish should be submitted to the CCDC’s Data Deposition site for inclusion in the Cambridge Structural Database. This is a requirement for most journals.
• International Union of Crystallography: This group publishes the Acta Crystallographica series of print and online journals of structural chemistry. The IUCr also provides the free CheckCIF service for checking .cif files prior to submission for publication.
• American Crystallographic Association: Sponsors meetings, awards and many other resources for crystallography.