Nils Trapp: Catalogue data in Autumn Semester 2022

Name Dr. Nils Trapp
Address
Lab. für Organische Chemie
ETH Zürich, HCI G 301
Vladimir-Prelog-Weg 1-5/10
8093 Zürich
SWITZERLAND
Telephone+41 44 633 28 17
Fax+41 44 632 11 49
E-mailnils.trapp@org.chem.ethz.ch
DepartmentChemistry and Applied Biosciences
RelationshipLecturer

NumberTitleECTSHoursLecturers
529-0029-01LStructure Determination6 credits3GM. D. Wörle, N. Trapp
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).
529-0039-00LPrinciples of Crystal Structure Determination6 credits3GM. D. Wörle, N. Trapp
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.