Conrad Goodwin

Inorganic and Organometallic Chemistry

Modern instrumentation...

Modern diffractometers allow for routine, often highly automated, and relatively painless collection of high quality single crystal X-ray diffraction data. When these powerful sources and sensitive detectors are combined with automatic solution software (such as AutoChem or ShelXT) it can sometimes give the apperance of generating publication ready material, or at least that a minimum of work is left. However this often isn't the case, and it can serve to deny the the end user the experience of "working up" their own data.

On this page you will find basic help for the software and techniques that I use on a day-to-day basis in working up my own XRD data. I can only give you my perspective on this and I am not a crystallographer by training so your mileage may vary, and you should consult your departmental crystallographer if possible for further advice.

Software you'll need, and it's free!

There's plenty of free software to help you out, but remember to cite the authors in published work. Follow the instructions carefully in each link below to download and install software.

  • CrysAlisPro – data reduction
  • Olex 2.0 – GUI with packaged solution and refinement software
  • ShelX package – gold standard solution and refinement software
  • Ortep 3 – Structure visualiser that allows export to a variety of formats
  • PovRay – Generate beautiful pictures of your crystal structure from Ortep outputs

Remember, I've not written any of this software and cannot provide support.

For information on handling trans-uranic crystals, check out this article by the venerable Brian Scott.

Chemistry Division, Los Alamos National Laboratory,
Los Alamos, N.M.
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