529-0039-00L  Principles of Crystal Structure Determination

SemesterAutumn Semester 2022
LecturersM. D. Wörle, N. Trapp
Periodicityyearly recurring course
Language of instructionGerman


529-0039-00 GGrundlagen der Kristallstrukturanalyse
Lehrsprache: Deutsch und Englisch
3 hrs
Tue11:45-13:30HCP E 47.2 »
Thu12:45-13:30HCI D 8 »
M. D. Wörle, N. Trapp

Catalogue data

AbstractAn introduction to the principles of X-ray diffraction and crystal structure determination as it relates to Chemistry
ObjectiveTo gain an understanding of the principles of crystal structure determination by X-ray diffraction.
ContentBasic crystallographic concepts: Unit cells, Bravais lattices, Laue symmetry, crystal classes (point groups), space groups, crystal growth, instrumentation, diffraction of X-rays by crystals: physical and geometric basics, powder and single crystal methods, structure solution and modelling, interpretation of crystal structure data; internal coordinates for structure description: atom spacing, co-ordination polyhedra, bond angles, torsion angles; intermolecular interactions, absolute configuration determination. Overview of inorganic, organic and macromolecular databases.
Lecture notesThe script and exercises will be distributed weekly in loose form
LiteratureMain reference

(1) W. Massa, "Crystal Structure Determination", 2nd Ed., 2004, Springer Verlag.

Additional literature

(2) J.D. Dunitz, "X-ray Analysis and the Structure of Organic Molecules", 1995, Verlag HCA.

(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) J.P. Glusker & K.N. Trueblood, "Crystal Structure Analysis - A Primer", 2nd Ed., 1985, Oxford University Press.

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 examinationGerman
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.

Learning materials

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Offered in

Chemistry BachelorChemical CrystallographyWInformation