Refinement of high pressure single-crystal diffraction data using Jana2006

Abstract

The refinement of high pressure single-crystal data is difficult as the intensities of the reflections from the sample can be falsified due to effects originating from the components of the diamond anvil cell. A series of procedures were developed and implemented into Jana2006 to allow for an easy identification and handling of the outlying intensities in the structure determination process. The use of these procedures is described on the basis of a working example.

Keywords:

• high pressure single-crystal diffraction
• structure refinement
• Jana2006

Notes

^†This article was first presented at the joint IUCr Commission on High Pressure 2012 - Quantum Beam Science Directorate Meeting “Advances in Crystallography at High Pressures” International Symposium (IUCrHP2012/QuBS2012), September 23-27 2012, Mito, Japan.

Note that the F(observed) value is related to the average intensity of all the individual symmetry equivalent reflections.