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Structure Determination by X-Ray Crystallography

ISBN-10: 0306474549

ISBN-13: 9780306474545

Edition: 4th 2003 (Revised)

Authors: M. F. C. Ladd, R. A. Palmer

List price: $99.00
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Book details

List price: $99.00
Edition: 4th
Copyright year: 2003
Publisher: Springer
Publication date: 9/30/2003
Binding: Paperback
Pages: 817
Size: 6.00" wide x 9.00" long x 1.75" tall
Weight: 2.530
Language: English

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