~ Crystallography ~ Prof. Yu Wang Office: A507 Telephone: 3366- 1653 2007.2.27~2007.6.1 5.

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Presentation transcript:

~ Crystallography ~ Prof. Yu Wang Office: A507 Telephone: ~

Crystallography Chapter I. Introduction II. Crystal Lattice Direct and reciprocal lattice; lattice centering; Miller indices; cell orthorgonalization III. Group Theory Application Symmetry; classification; space group; cell transformation IV. Atomic Scattering S cattering amplitude; anomalous scattering; thermal vibration V. Crystal Diffraction S tructural amplitudes; centric and non-centric cases; systematic absences VI. Fourier Synthesis relationship between structural amplitudes and electron density VII. Structure Determination Analysis Data collection; data reduction, Phase determination, Fourier transform, Least squares, Model construction, Error analysis VIII. Special topics

References ： 1. Azoroff, “Elements of X-ray Crystallograpy” 2. Stout & Jensen, 2nd Ed. “X-ray Structure Determination” 3. Glusker & Trueblood, 2nd Ed. “Crystal Structure Analysis” 4. Giacovazzo et al, “Fundamentals of Crystallography” Oxford Sci 5. Mckie, “Essentials of Crystallography” 6. Ladd & Palmer, “Structure Determination by X-ray Crystallography” 7. 晶體繞射研習會論文集 8. “International Tables for X-ray Crystallography” Vol 1-4, A –F on line version available Data Bank 1. CCSD: organic and organometallic compds 2.ICSD: inorganic compds 3.PDB: protein data bank 4.PXRD: powder data

X-ray Diffraction General Introduction: Electromagnetic spectrum What is X-ray Interaction between X-ray and material Analogies between light microscopy and X-ray diffraction Diffraction pattern from equidistant parallel slits Diffraction pattern from one- and two- dimensional arrays Relation of the Crystal lattice and Reciprocal lattice

Electromagnetic spectrum

What is X-ray

X-ray Tube

What is X-ray

White radiation Characteristic X-ray

Synchrotron radiation

Incident Beam (X-ray) Absorbing Substance Fluorescent X-rays Transmitted Bam Heat Scattered X-rays Electrons Unmodified (Coherent) Compton modified (Incoherent) Compton recoil electrons Auger electrons Photoelectrons Introduction Interaction Between X-ray and material

Analogies between light microscopy and X-ray diffraction

Diffraction pattern from equidistant parallel slits

Diffraction pattern from one- and two- dimensional arrays

Relation of the Crystal lattice and Reciprocal lattice

Molecules in Real space Diffraction pattern (reciprocal space)

X-ray precession diagram of the hk0 zone of a hexagonal crystal of catalase Penicillium vitale (sp. Gr. P3 1 21, a  145Å, c  180Å),   9 . Cu K  radiation 500Å100Å diffraction reciprocal space image real space

Bragg spectrometer Bragg Equation  wave n wave 3 wave 2 wave 1 Constructive Destructive

Debye Scherrer Camera

Powder diffractometer