529-0039-00L  Principles of Crystal Structure Determination

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

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.