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| Physical Constants and Other Numerical Data | |
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| Notation | |
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| Crystal Morphology and Crystal Symmetry | |
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| Introduction | |
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| The Crystalline State | |
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| Stereographic Projection | |
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| External Symmetry of Crystals | |
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| Bibliography | |
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| Problems | |
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| Lattices and Space-Group Theory | |
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| Introduction | |
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| Lattices | |
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| Families of Planes and Interplanar Spacings | |
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| Reciprocal Lattice-Geometrical Treatment | |
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| Unit-Cell Transformation | |
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| Rotational Symmetries of Lattices | |
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| Space Groups | |
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| Matrix Representation of Symmetry Operations | |
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| Diffraction Symbols | |
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| Bibliography | |
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| Problems | |
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| I X-rays, X-ray Diffraction, and Structure Factors II Intensities and Intensity Statistics | |
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| X-rays, X-ray Diffraction, and Structure Factors | |
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| Generation and Properties of X-rays | |
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| X-ray Scattering | |
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| Scattering by Regular Arrays of Atoms | |
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| Reciprocal Lattice-Analytical Treatment | |
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| Scattering by a Crystal Structure | |
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| Using the Structure Factor Equation | |
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| Limiting Conditions and Systematic Absences | |
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| Practical Determination of Space Groups from Diffraction Data | |
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| Intensities and Intensity Statistics | |
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| Intensity Expressions and Factors Affecting Intensities | |
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| Intensity Statistics | |
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| Bibliography | |
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| Problems | |
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| I Optical and X-ray Examination of Crystals II Measurement of Intensity Data from Single Crystals | |
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| Optical and X-ray Examination of Crystals | |
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| Introduction | |
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| Polarized Light | |
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| Optical Classification of Crystals | |
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| Single-Crystal X-ray Techniques | |
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| Recognition of Crystal System | |
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| Measurement of Intensity Data from Single Crystals | |
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| Intensity Measurements on Photographs | |
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| Single-Crystal X-ray Diffractometry | |
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| Area Detectors (Position-Sensitive Detectors) | |
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| Monochromators | |
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| Focusing Mirrors | |
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| Twinning | |
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| Bibliography | |
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| Problems | |
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| Fourier Series and Fourier Transforms | |
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| Image Formation and Focusing | |
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| Fourier Series | |
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| Fourier Series in X-ray Crystallography | |
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| Holes and Atoms | |
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| Generalized Fourier Transform | |
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| Practice with Transforms | |
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| Some General Properties of Transforms | |
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| Convolution | |
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| Structure Solution in Brief | |
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| Bibliography | |
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| Problems | |
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| Fourier Techniques in X-ray Structure Determination | |
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| Introduction | |
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| Analysis of the Unit-Cell Contents | |
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| Interpretation of Electron Density Distributions | |
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| Methods of Solving the Phase Problem | |
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| Anomalous Scattering | |
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| Neutron Diffraction | |
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| Bibliography | |
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| Problems | |
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| Direct Methods and Refinement | |
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| Introduction | |
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| Direct Methods of Phase Determination | |
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| Patterson Search Methods | |
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| Least-Squares Refinement | |
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| Molecular Geometry | |
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| Precision | |
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| Correctness of a Structure Analysis | |
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| Limitations of X-ray Structure Analysis | |
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| Disorder in Single Crystals | |
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| Computer Prediction of Crystal Structures | |
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| Bibliography | |
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| Problems | |
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| Examples of Crystal Structure Determination | |
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| Introduction | |
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| Crystal Structure of 2-Bromobenzo[b]indeno[1,2-e]pyran | |
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| Crystal Structure of Potassium 2-Hydroxy-3,4-dioxocyclobut-1-ene-1-olate Monohydrate KHSO | |
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| Structure Analysis by X-ray and Neutron Diffraction | |
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| Determination of an Intermediate Size Crystal Structure Using Direct Methods | |
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| Concluding Remarks | |
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| Bibliography | |
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| Problems | |
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| X-ray Structure Determination with Powders | |
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| Introduction | |
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| Basis of the Powder Method | |
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| Data Collection | |
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| Indexing Powder Patterns | |
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| Extracting Integrated Intensities from a Powder Pattern | |
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| Rietveld Refinement | |
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| Examples of Solved Structures | |
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| Powder Diffraction with Proteins | |
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| Concluding Remarks | |
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| Bibliography | |
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| Problems | |
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| Proteins and Macromolecular X-ray Analysis | |
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| Introduction | |
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| Crystallization of Proteins and Complexes for X-ray Analysis | |
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| Crystal Mounting for X-ray Data Collection | |
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| Macromolecular Crystallography | |
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| Types of Fourier Synthesis for Protein Analysis | |
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| Determination of the Phases for Protein Crystals | |
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| Siras and MAD Phasing | |
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| Use of Phase Information and Density Modification | |
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| Macromolecular Structure Refinement and Solvent and Ligand Fitting | |
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| Structure Validation: Final Checks | |
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| Geometry Validation: Final Checks | |
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| Bibliography | |
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| Problems | |
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| Computer-Aided Crystallography | |
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| Introduction | |
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| Derivation of Point Groups (EULR*) | |
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| Point-Group Recognition (SYMM*) | |
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| Structure Determination Simulation (XRAY*) | |
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| Crystal Structure Analysis Problems | |
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| General Crystal Structure and Other Programs | |
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| Automatic Powder Indexing (ITO12*) | |
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| Automatic Powder Structure Solving (ESPOIR*) | |
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| Appendices | |
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| Stereoviews and Crystal Models | |
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| Analytical Geometry of Direction Cosines | |
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| Schonflies' Symmetry Notation | |
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| Rotation Matrices | |
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| Spherical Trigonometry | |
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| Trigonometrical Formulae | |
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| Cartesian Coordinates | |
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| The integral [function of superscript infinity subscript 0 (sin x)/x] dx | |
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| Gamma Function | |
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| Crystallographic Software | |
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| Tutorial Solutions | |
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| Index | |