Master-class «New level of x-ray diffraction studies. Opportunities and prospects»

The masterclass is designed for students and scientists who possess basic crystallographic knowledge and who would like to acquire practical skills for refining crystal structures based on single-crystal X-ray diffraction data. Both novice and experienced users will benefit from the course and will enhance their knowledge of mathematical foundations of diffraction principles, computer software, and crystal structure determination. The course will cover the concepts of crystallographic analysis including point/space group symmetry, the use of reciprocal lattice to understand diffraction by crystals, and crystallographic experiment design.

Proposed schedule

This 8-hour masterclass will consist of four 2-hours sessions conducted over the course of two days:

November 25, 2019

11:00-13:00: Introductions, software installation troubleshooting, introduction to XPREP and OLEX2. Single-crystal X-ray structure solution.

14:00-16:00: Single-crystal X-ray structure refinement: positional and compositional disorder examples.

November 26, 2019

11:00-13:00: Single-crystal X-ray structure refinement: examples of challenging positional disorder, use of restraints and constraints. Examination of good structures with suspicious chemical features.

14:00-16:00: Single-crystal X-ray structure refinement: use of PLATON/SQUEEZE and examples of twinned structures.

A large portion of the course will take place in the departmental computer laboratory for the students to learn the practical aspects of crystal structure analysis. These sessions will cover the use of XPREP/SHELXTL/OLEX2 computer program packages for processing X-ray data, structural solution and refinement.

Prerequisites: Everyone should install OLEX2 and SHELXL software packages as well as program XPREP on their personal or lab computers. Each student is expected to work individually.

The installation instructions are on pages 3-6 of Notes on OLEX2.