Structure analysis of single crystals

Michal Dušek, Karla Fejfarová, Michaela Pojarová

Structure analysis of single crystals focuses especially on measurement and calculation atomic structures of crystals for other research groups. Essential part of measurements and calculations is done for researchers of following institutes: Institute of Physics ASCR, Heyrovsky Institute ASCR, Institute of Chemical Technology in Prague, Masaryk University in Brno, West Bohemian University in Pilsen, Šafárik University in Košice, Columbia National University in Bogota, Golestan University in Gorgan and University Mohammed I. in Oujda. In Laboratory of single-crystal x-ray diffraction several hundreds of samples is tested every year, from inorganic compounds to large organic molecules, and around one hundred of atomic structures is determined.

Practical pieces of knowledge from the service crystallography are used for improvement of the programs Jana2006 and Superflip. This concerns especially further development of tools for automatic determination of symmetry, solution of the phase problem and procedures for effective saving of results to the internationally accepted format CIF. The purpose of these improvements is not only acceleration of our work but especially better applicability of program Jana for basic university courses of crystallography where the future user community is formed.

In case of interest in measurement and calculation of crystal structures please do not hesitate to contact us!