~ 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