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Structure Determination by X-Ray Crystallography

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概要 X-ray crystallography provides us with the most accurate picture we can get of atomic and molecular structures in crystals. It provides a hard bedrock of structural results in chemistry and in mineral...ogy. In biology, where the structures are not fully crystalline, it can still provide valuable results and, indeed, the impact here has been revolutionary. It is still an immense field for young workers, and no doubt will provide yet more striking develop ments of a major character. It does, however, require a wide range of intellectual application, and a considerable ability in many fields. This book will provide much help. It is a very straightforward and thorough guide to every aspect of the subject. The authors are experienced both as research workers themselves and as teachers of standing, and this is shown in their clarity of exposition. There are plenty of iliustrations and worked examples to aid the student to obtain a real grasp of the subject.続きを見る
目次 1 Crystal Geometry. I
1.1 Introduction
1.2 The Crystalline State
1.3 Stereographic Projection
1.4 External Symmetry of Crystals
Problems
2 Crystal Geometry.II
2.1 Introduction
2.2 Lattices
2.3 Families of Planes and Interplanar Spacings
2.4 Reciprocal Lattice
2.5 Rotational Symmetries of Lattices
2.6 Space Groups
Problems
3 Preliminary Examination of Crystals by Optical and X-Ray Methods
3.1 Introduction
3.2 Polarized Light
3.3 Optical Classification of Crystals
3.4 Direction of Scattering of X-Rays by Crystals
3.5 X-Ray Techniques
3.6 Recognition of Crystal System
Problems
4 Intensity of Scattering of X-Rays by Crystals
4.1 Introduction
4.2 Path Difference
4.3 Mathematical Representation of a Wave: Amplitude and Phase
4.4 Combination of Two Waves
4.5 Argand Diagram
4.6 Combination of N Waves
4.7 Combined Scattering of X-Rays from the Contents of the Unit Cell
4.8 Structure Factor
4.9 Intensity Expressions
4.10 Phase Problem in Structure Analysis
4.11 Applications of the Structure Factor Equation
4.12 Preliminary Structure Analysis
Problems
5 Methods in X-Ray Structure Analysis. I
5.1 Introduction
5.2 Analysis of the Unit-Cell Contents
5.3 Two Early Structure Analyses Revisited
Problems
6 Methods in X-Ray Structure Analysis. II
6.1 Introduction
6.2 Fourier Series
6.3 Representation of Crystal Structures by Fourier Series
6.4 Methods of Solving the Phase Problem
Problems
7 Direct Methods and Refinement
7.1 Introduction
7.2 Direct Methods of Phase Determination
7.3 Patterson Search Methods
7.4 Least-Squares Refinement
7.5 Molecular Geometry
7.6 Precision
7.7 Correctness of a Structure Analysis
7.8 Limitations of X-Ray Structure Analysis
7.9 Disorder in Single Crystals
Problems
8 Examples of Crystal Structure Analysis
8.1 Introduction
8.2 Crystal Structure of 2-Bromobenzo[b]indeno[1,2-e]pyran (BBIP)
8.3 Crystal Structure of Potassium 2-Hydroxy-3,4-dioxocyclobut-1-ene-1-olate Monohydrate (KHSQ)
8.4 Concluding Remarks
Problems
A.1 Stereoviews and Crystal Models
A1.1 Stereoviews
A1.2 Model of a Tetragonal Crystal
A1.3 Stereoscopic Space-Group Drawings
A.2 Crystallographic Point-Group Study and Recognition Scheme
A.3 Schoenflies' Symmetry Notation
A3.1 Alternating Axis of Symmetry
A3.2 Notation
A.4 Generation and Properties of X-Rays
A4.1 X-Rays and White Radiation
A4.2 Characteristic X-Rays
A4.3 Absorption of X-Rays
A4.4 Filtered Radiation
A.5 Crystal Perfection and Intensity Measurement
A5.1 Crystal Perfection
A5.2 Intensity of Reflected Beam
A5.3 Intensity Measurements
A5.3.1 Film Measurements
A5.3.2 Diffractometer Geometry and Data Collection
A5.4 Data Processing
A5.4.1 Introduction
A5.4.2 Standard Deviation of Intensity
A5.4.3 Absorption Corrections
A5.4.4 Scaling
A5.4.5 Merging Equivalent Reflections
A5.5 Synchrotron Radiation
A.6 Transformations
A.7 Comments on Some Orthorhombic and Monoclinic Space Groups
A7.1 Orthorhombic Space Groups
A7.2 Monoclinic Space Groups
A.8 Vector Algebraic Relationships in Reciprocal Space
A8.1 Introduction
A8.2 Reciprocal Lattice
A8.2.1 Interplanar Spacings
A8.2.2 Reciprocity of Unit Cell Volumes
A8.2.3 Angle between Bravais Lattice Planes
A8.3 X-Ray Diffraction and the Reciprocal Lattice
A8.3.1 Bragg's Equation
A8.4 Laue Photographs
A8.5 Crystal Setting
A8.5.1 Setting Technique
A.9 Intensity Statistics
A9.1 Weighted Reciprocal Lattice
A9.1.1 Laue Symmetry
A9.1.2 Systematic Absences
A9.1.3 Accidental Absences
A9.1.4 Enhanced Averages
A9.1.5 Special Distributions
A.10 Enantiomorph Selection
Solutions.
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登録日 2020.06.27
更新日 2020.06.28