Nils Trapp: Catalogue data in Autumn Semester 2017 |
| 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 |
| nils.trapp@org.chem.ethz.ch | |
| Department | Chemistry and Applied Biosciences |
| Relationship | Lecturer |
| Number | Title | ECTS | Hours | Lecturers | |
|---|---|---|---|---|---|
| 529-0029-00L | Structure Determination | 7 credits | 3G | M. D. Wörle, N. Trapp | |
| Abstract | Advanced X-ray crystal structure analysis | ||||
| Learning objective | To gain a deeper understanding of crystal structure determination principles and practice by X-ray diffraction and the evaluation of results. | ||||
| Content | Review 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 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. | ||||
| Prerequisites / Notice | Students will conduct the computational exercises and examples of structure solution and refinement on personal computers. Prerequisite: Principles of Crystal Structure Determination (529-0039-00L). | ||||
| 529-0039-00L | Principles of Crystal Structure Determination | 6 credits | 3G | M. D. Wörle, N. Trapp | |
| Abstract | An introduction to the principles of X-ray diffraction and crystal structure determination as it relates to Chemistry | ||||
| Learning objective | To gain an understanding of the principles of crystal structure determination by X-ray diffraction. | ||||
| Content | Basic 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 notes | The script and exercises will be distributed weekly in loose form | ||||
| Literature | Main 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. | ||||