MPŠ MP&Scaron MP&Scaron MP&Scaron Avtorji

Jožef Stefan
Postgraduate School

Jamova 39
SI-1000 Ljubljana

Phone: +386 1 477 31 00
Fax: +386 1 477 31 10


Course Description

X-ray Structure Analysis


Ecotechnologies, third-level study programme
Nanosciences and Nanotechnologies, third-level study programme


doc. dr. Evgeny Goreshnik


The main goals of the course are to give students practical knowledge how to solve, refine, interprete and publish crystal structure (small molecules) and to resolve frequently appeared problems.


The most informative method to study crystal structure – X-ray structure analysis is described widely in both printed books and internet – resources. Unfortunately, fundamental principles and theoretical base of X-ray diffraction, crystal structures solution and refinement, reducing results of crystals imperfectness are published frequently separately from the advices on practical technique. The main goal of the course is to familiarize students with the routine procedures of structure solving, refining, finding source of possible problems (twinning, disordering, wrong composition etc.) and the ways how to resolve such problems, correctly understand and describe obtained results, prepare structures for publishing.
The course is designed to quickly touch the basic principles of the diffraction analysis of the atomic structure of crystalline materials, the physical basis of interaction of X-rays and electrons and slow neutrons with matter. To discuss point and space groups, methods of determining the characteristics of symmetry. To analyze the main experimental problems in diffraction studies of crystal structure. The major part is devoted to solving and refining crystal structures of various compounds using the most common for these purposes SIR, Shelxs and Shelxl software implemented in a program package WinGX, estimating obtained results, finding indications of different troubles and the ways how to resolve it. Special attention is paid to structures analyses and interpretation, preparing results for publication, checking the quality of prepared materials using internet-services.

Course literature:

George H. Stout, Lyle H. Jensen. X-Ray Structure Determination: A Practical Guide, 2nd Edition. Wiley, 1989. 480 p.

Werner Massa. Crystal structure determination. Second edition. Springer, 2004. 210 p.

Müller, P., Herbst-Irmer, R., Spek, A., Schneider, T. & Sawaya, M. 2006. Crystal Structure Refinement - A Crystallographer's Guide to SHELXL. Oxford University Press.

Significant publications and references:

E.A. Goreshnik, V.V. Olijnyk, L.G. Akselrud. Structure of the twinned crystal the pi-complex copper(I) perclorate with the diallylamine [Cu(CH2=CH-CH2)2NH]ClO4 composition. Russ. J. Crystallography. 1997, 42(3):435-437.

E.A. Goreshnik, M.G. Mys'kiv. Structural dynamics of isomorphic substitution in N,N '-diallylbenzimidazolium copper halide pi-complexes [C7H5N2(C3H5)2]+[Cu2Cl3-xBrx]- (x=0, 1.60, 2.33, 3) J. Struct. Chem. N2 2004, 276-280.

Kazuhiko Matsumoto, Rika Hagiwara, Zoran Mazej, Evgeny Goreshnik, and Boris Žemva. Anomalously large formula unit volume and its effect on thermal behavior of LiBF4 J. Phys. Chem. B; 2006; 110(5) pp 2138 – 2141

Tina Bunič, Melita Tramšek, Evgeny Goreshnik, Boris Žemva. Synthesis and structural investigation of the compounds containing HF2- anions: Ca(HF2)2, Ba4F4(HF2)(PF6)3 and Pb2F2(HF2)(PF6) J. Solid State Chem. 2008, 181, 2318– 2324.

Zoran Mazej and Evgeny Goreshnik. Alkali Metal (Li+–Cs+) Salts with Hexafluoro-chromate(V), Hexafluorochromate(IV), Pentafluorochromate(IV), and Undecafluorodichromate(IV) Anions. Eur. J. Inorg. Chem. 2008, 1795–1812
Zoran Mazej and Evgeny Goreshnik. Synthesis and Characterisation of [XeF5]3[Ti4F19] Containing a Discrete [Ti4F19]3– Anion. Eur. J. Inorg. Chem. 2009, 29/30, 4503–4506.


Solving the crystal structure with definite troubles using the supplied data.

Students obligations:

Obligatory attendant the lectures, having own PC.