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Lecturer(s)
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Nemec Ivan, doc. Ing. Ph.D.
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Course content
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- crystallography and the Internet, crystallographic journals - symmetry, crystal properties, methods for the single crystal preparation, selection of single crystal - sources of X-ray beam - conventional sources vs. rotational anode-like sources, synchrotron radiation, monochromators and collimators - diffraction of X-ray beam on crystal, interaction of X-ray beam with crystal, interference of scattered waves - single crystal diffractometers, detectors, data reduction, corrections, orientational matrix - structure solution, phase problem, Patterson function, direct methods - data refinement and their interpretation, R-factors, wR-factors, goodness-of-fit, - crystallographic, visualisation and conversion software (SHELX, SIR2002, CRYSTALS, ORTEP, XP, WinGX, BABEL, ) - examples of data collection, reduction and crystal structure determination - comparison of results following from single crystal X-ray analysis and DFT calculations (Gaussian03, PC Spartan Pro, HyperChem, ) - Crystallographic Structural Database - how does it work?
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Learning activities and teaching methods
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Lecture
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Learning outcomes
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The course acquaints students with modern trends in X-ray technique.
Recall basic concepts of crystallography. Describe the method of X-Ray structural analysis applied to study of the structure of compounds.
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Prerequisites
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unspecified
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Assessment methods and criteria
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Oral exam
Exam according syllabus.
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Recommended literature
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Fázový problém.
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(1983). International Tables for Crystallography, Vol. A, Space Group Symmety. Dordrecht.
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(1993). International Tables for Crystallography, Vol. B, Reciprocal Space. Kluwer Academic Publishers, Dordrecht.
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(1995). International Tables for Crystallography, Vol. C, Mathematical, Physical and Chemical Tables. Kluwer Academic Publishers, Dordrecht.
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Krystalografie malých molekul.
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Všeobecně krystalograficky zaměřená.
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C. Giacivazzo. (1992). Fundamentals of Crystallography,. Oxford University Press, IUCr.
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G. H. Stout & L. H. Jensen. (1989). X-Ray Structure Determination : A Practical Guide. John Wiley & Sons, New York.
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H. Schenk. (1991). Direct Methods of Solving Crystal Structures. Plenum Press, New York.
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J. P. Glusker, M. Lewis & M. Rossi. (1994). Crystal Structure Analysis for Chemists and Biologists. VCH Publishers, New York.
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Kraus, I. (1995). Úvod do strukturní rentgenografie. Academia, Praha.
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L. A. Aslanov, G. V. Fetisov and J. A. K. Howard, Edited by J.A.K Howard. (1998). Crystallographic Instrumentation. International Union of Crystallography, Oxford University Press.
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V. Valvoda, M. Polcarová a P. Lukáč. (1992). Základy strukturní analýzy. Univerzita Karlova, Praha.
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W. Borchardt-Ott. (1995). Crystallography. Springer.
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