~ Crystallography
~Prof. Yu WangOffice: A507
Telephone: 3366-1653
2007.2.27~2007.6.15
CrystallographyChapter 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 Scattering amplitude; anomalous scattering; thermal vibration
V. Crystal Diffraction Structural 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 Sci5. 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 Bank1. CCSD: organic and organometallic compds2. ICSD: inorganic compds3. PDB: protein data bank4. 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
What is X-ray
White radiation Characteristic X-ray
Synchrotron radiation
Incident Beam(X-ray)
Absorbing Substance
Fluorescent X-raysTransmitted 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 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. P3121, a 145Å, c 180Å), 9. Cu K radiation
500Å 100Å
diffractionreciprocal space
imagereal space
Bragg spectrometer
Bragg Equation
n332211
n
m ramamamR
cellunitaaa 321 ,,
waven waven
wave3wave3
wave2 wave2
wave1 wave1
Constructive Destructive
Debye Scherrer Camera
Powder diffractometer
20 30 40 50 60 70 80