Crystal Structure Analysis Principles and Practice

, by Main, Peter; William, Clegg; Blake, Alexander J.; Gould, Robert O.

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ISBN: 9780198506188 | 019850618X
Cover: Hardcover
Copyright: 2/21/2002

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This text focuses on the practical aspects of crystal structure analysis, and provides the necessary conceptual framework for understanding and applying the technique. By choosing an approach that avoids undue emphasis on the mathematics involved, the book gives practical advice on topics suchas growing crystals, solving and refining structures, and understanding and using the results. The technique described is a core experimental method in modern structural chemistry, and plays an ever more important role in the careers of final-year undergraduates, graduate students, postdoctoral andacademic staff in chemistry.

A basic introduction to X-ray crystallography

(9)

X-ray scattering from electrons

(1)

X-ray scattering from atoms

(2)

X-ray scattering from the contents of a unit cell

(1)

The effects of the crystal lattice

(1)

X-ray scattering from the crystal

(1)

The structure factor equation

(1)

The electron density equation

(1)

A mathematical relationship

(1)

Bragg's law

(1)

Resolution

(1)

The phase problem

(1)

A flowchart for crystal structure determination

(1)

Crystal growth, evaluation and mounting

(14)

Crystal growth

(1)

Survey of methods

(7)

Solution methods

(5)

Sublimation

(1)

Fluid phase growth

(1)

Solid-state synthesis

(1)

General comments

(1)

Sample evaluation

(1)

Microscopy

(1)

X-ray photography

(1)

Diffractometry

(1)

Crystal mounting

(6)

Standard procedures

(2)

Air-sensitive crystals

(1)

References

(1)

Some references on crystal growth and handling

(1)

Exercises

(2)

Symmetry and space group determination

(18)

Introduction

(1)

Basic operations and point groups

(1)

External morphology

(3)

Diffraction symmetry and the amount of independent data

(1)

Internal symmetry and translational symmetry operations

(3)

Detection of symmetry elements from intensity statistics

(2)

Further notes on space group symbols

(3)

Symmetry restrictions on atoms in special positions

(5)

Exercises

(4)

Background theory for data collection

(9)

Introduction

(1)

The geometry of X-ray diffraction

(2)

The reciprocal lattice

(1)

Unit cell and orientation matrix on a diffractometer

(2)

Obtaining a matrix and cell from initially found reflections

(1)

Symmetry aspects of the diffraction pattern

(3)

References

(1)

Exercises

(2)

Data collection using four-circle diffractometers

(18)

Introduction

(1)

Experimental conditions

(2)

Radiation

(1)

Temperature

(1)

Other conditions

(1)

Getting started

(5)

Reflection searching

(2)

Indexing, orientation matrix and cell determination

(1)

Finding the correct cell

(1)

Obtaining a good orientation matrix

(1)

Obtaining the best unit cell dimensions

(1)

Preparing for data collection

(4)

Introduction

(1)

Parameters

(3)

Data collection

(1)

Gross systematic errors

(1)

Correction of intensity data

(6)

Absorption corrections

(2)

Decay corrections

(1)

Other possible corrections

(1)

Exercises

(3)

Area detectors

(8)

Introduction

(1)

Types of area detectors

(3)

Some characteristics of CCD area detector systems

(2)

A typical experiement

(3)

Crystal screening

(1)

Unit cell and orientation matrix determination

(2)

Data collection

(1)

Data reduction and corrections

(1)

Fourier syntheses

(13)

Fourier synthesis in 1 D

(1)

A 1 D example---iron pyrites

(2)

The 2D synthesis

(4)

The 3D synthesis

(1)

Uses of Fouriers

(1)

Weighted Fouriers

(5)

Exercises

(3)

Structure determination by Patterson methods

(12)

The heavy atom method

(3)

Patterson search techniques

(6)

Rotation search

(1)

Translation search

(3)

Exercises

100

(2)

Direct methods of crystal structure determination

102

(17)

Amplitudes and phases

102

(1)

The physical basis of direct methods

103

(1)

Constraints on the electron density

103

(6)

Discrete atoms

104

(1)

Non-negative electron density

104

(2)

Random atomic distribution

106

(1)

Maximum value of ∫ ρ3(x) dV

107

(1)

Equal atoms

108

(1)

Maximum entropy

108

(1)

Equal molecules and ρ(x) = constant

109

(1)

Structure invariants

109

(1)

Structure determination

109

(10)

Calculation of E values

110

(1)

Setting up phase relationships

111

(1)

Finding reflections for phase determination

111

(1)

Assignment of starting phases

112

(1)

Phase determination and refinement

112

(1)

Figures of merit

113

(1)

Interpretation of maps

114

(1)

Completion of the structure

114

(1)

References

114

(1)

Exercises

114

(3)

General bibliography

117

(2)

An introduction to maximum entropy

119

(6)

Entropy

119

(1)

Maximum entropy

119

(1)

Calculations with incomplete data

120

(2)

Forming images

122

(1)

Entropy and probability

122

(1)

Electron density maps

123

(2)

Least-squares fitting of parameters

125

(10)

Weighted mean

125

(1)

Linear regression

126

(1)

Variances and covariances

127

(1)

Restraints

128

(1)

Constraints

129

(2)

Non-linear least squares

131

(2)

Ill-conditioning

133

(1)

Computing time

134

(1)

Exercises

134

(1)

Practical aspects of structure refinement

135

(13)

Introduction

135

(1)

Data

136

(2)

Parameters

138

(2)

Constraints

140

(1)

Restraints

141

(1)

Refinement procedures

142

(2)

Disorder

144

(1)

Twinning

144

(1)

Absolute structure

145

(1)

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Crystal Structure Analysis Principles and Practice

Summary

Table of Contents

Supplemental Materials