204th Canadian Chemical Crystallography Workshop (CCCW)

22nd to 26th May, 2012, Calgary, Alberta

The 4TH Canadian Chemical Crystallography Workshop will be hosted by the University of Calgary in Calgary, Alberta, Canada. The Workshop will be targeted towards chemistry graduate students and post docs who would benefit from an improved understanding of the basic theory and practice of structure determination using single crystal X-ray diffraction methods.

Participants will work with the free WinGX or Olex2 software (on their own Windows laptops) and solve and refine several crystal structures, including one or two from their own research. Those who do not have access to a diffractometer can arrange to collect data in advance of the workshop. Several practice data sets will be supplied.

Short demonstrations and presentations will be spread out over the five days in order for the student to appreciate some of the theory and and practice behind the process. A vague recollection of wave addition, Fourier transforms, point groups, matrices, trig and algebra will be assumed, although explanations will usually be based on 3D visualizations rather than equations. Examples of some simple and some more difficult refinements will be presented, as well as hints on preparing CIF’s for publication