529-0029-01L  Structure Determination

SemesterAutumn Semester 2023
LecturersM. D. Wörle, N. Trapp
Periodicityyearly recurring course
Language of instructionEnglish


529-0029-01 GStructure Determination3 hrs
Thu08:45-11:30HCP E 47.3 »
M. D. Wörle, N. Trapp

Catalogue data

AbstractAdvanced X-ray crystal structure analysis
ObjectiveTo gain a deeper understanding of crystal structure determination principles and practice by X-ray diffraction and the evaluation of results.
ContentReview of principles of diffraction and instrumentation, unit cells, lattices, and symmetry. Inorganic structural chemistry: sphere packings, ionic crystals, covalent networks, intermetallic compounds. Overview of powder diffraction and application of crystal chemistry for structure analysis of polycrystalline phases. 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 modeling and refinement, disorder, twinning, false symmetry, interpretation of anisotropic shift parameters. Determination of absolute configuration, interpretation of results and scope of chemically useful information, validation and publication of results, critical evaluation of published crystal structures.
Lecture notesInformation and exercise sheets will be distributed in loose form.
LiteratureMain 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.
Prerequisites / NoticeStudents will conduct the computational exercises and examples of structure solution and refinement on personal computers.

Prerequisite: Principles of Crystal Structure Determination (529-0039-00L).

Performance assessment

Performance assessment information (valid until the course unit is held again)
Performance assessment as a semester course
ECTS credits6 credits
ExaminersM. D. Wörle, N. Trapp
Typesession examination
Language of examinationEnglish
RepetitionThe performance assessment is offered every session. Repetition possible without re-enrolling for the course unit.
Mode of examinationoral 30 minutes
Additional information on mode of examinationExamination language can be German or English according to the student's preference.
This information can be updated until the beginning of the semester; information on the examination timetable is binding.

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Offered in

Chemistry MasterChemical CrystallographyWInformation