12th Canadian Chemical Crystallography Workshop (CCCW21)

This meeting is a virtual event, 8 – 11 August 2021

(Office hours on August 7 for technical support, and August 12 for post-workshop problem solving.)

The 12th Canadian Chemical Crystallography Workshop will be taking place remotely preceding IUPAC|CCCE2021. This workshop is 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. The goal of the workshop is to develop skills in the critical assessment of single crystal X-ray structures.

Participants will work with the free Olex2 software (on their own laptops) to solve and refine several crystal structures, including one or two from their own research (Note: If you have a problem structure that you would like the instructors to help with, please arrange to also provide the original data/collection images.) 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 four 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 and demonstrations rather than equations. Examples of some simple and some more difficult refinements will be presented, as well as hints on preparing CIFs for publication.

Note: Registration will be limited to 30 participants, with priority for trainees at Canadian institutions.