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Structure Determination
Last Updated: 2026-02-05 15:13:10
Abstract
Advanced X-ray crystal structure analysis
Objective
To gain a deeper understanding of crystal structure determination by X-ray diffraction and the evaluation of results.
Content
Review of principles of diffraction and instrumentation, unit cells, lattices, and symmetry. Working safely with X-rays, crystal growth, selection and mounting, data collection strategies, data reduction, corrections for absorption, extinction and Lp, advanced structure solution theory and techniques: Patterson function, heavy atom technique, Fourier methods, direct methods. Structure modelling and refinement, disorder, twinning, false symmetry, interpretation of anisotropic shift parameters. Determination of the absolute configuration, interpretation of results and scope of chemically useful information, validation and publication of results, critical evaluation of published crystal structures.
Resources
Lecture Notes
Information and exercise sheets will be distributed in loose form.
Literature
Main references (1) W. Massa, "Crystal Structure Determination", 2nd Ed., 2004, Springer Verlag. (2) J.D. Dunitz, "X-ray Analysis and the Structure of Organic Molecules", 1995, Verlag HCA. Additional literature (3) C. Hammond, "The Basics of Crystallography and Diffraction", 2nd Ed., 2001, International Union of Crystallography Texts on Crystallography 5, Oxford University Press. (4) J.P. Glusker, M. Lewis & M. Rossi, "Crystal Structure Analysis for Chemists and Biologists", 1994, VCH Publishers. (5) D. Blow, "Outline of Crystallography for Biologists", 2002 Oxford University Press. (6) D. Schwarzenbach, "Kristallographie", 2001, Springer Verlag. (7) C. Giacovazzo, H.L. Monaco, G. Artioli, D. Viterbo, G. Ferraris, G. Gilli, G. Zanotti & M. Catti, Fundamentals of Crystallography", edited by C. Giacovazzo, 2nd Ed., 2002, International Union of Crystallography Texts on Crystallography 7, Oxford University Press. (8) W. Clegg, A.J. Blake, R.O. Gould & P. Main, "Crystal Structure Analysis - Principles and Practice", edited by W. Clegg, 2001, International Union of Crystallography Texts on Crystallography 6, Oxford University Press. (9) J.P. Glusker & K.N. Trueblood, "Crystal Structure Analysis - A Primer", 2nd Ed., 1985, Oxford University Press. (10) G. H. Stout, L. H. Jensen: X-Ray Structure Determination, J. Wiley & Sons, 1989. (11) M. M. Woolfson: X-Ray Crystallography, Cambridge University Press, 1970.
General Information
- Language
- English
- Levels
- BSC , DS , MSC
- Frequency
- Yearly recurring
Examination
- Type
- session examination
- Mode
- oral 30 minutes
Course Components
| Type | Title | Time & Place | Hours |
|---|---|---|---|
| lecture with exercise |
Structure Determination
Gemeinsam mit der Universität Zürich.
Genaue Zeit: 09:50 - 12.20
|
|
3 h weekly |