Structure determination by X-ray crystallography / Mark Ladd and Rex Palmer.

By: Ladd, M. F. C. (Marcus Frederick Charles).

Contributor(s): Palmer, R. A. (Rex Alfred), 1936-.

Material type: materialTypeLabel

BookPublisher: New York : Springer, 1986Edition: 2nd. ed.Description: xxii, 502 p. : ill. ; 24 cm.ISBN: 0306422956.Subject(s): X-ray crystallography

DDC classification: 548.83

Contents:

Crystal geometry 1 -- Crystal geometry II -- Preliminary examination of crystals by optical and X-ray methods -- Intensity of scattering of X-rays by crystals -- Methods in X-ray structure analysis I -- Methods of X-ray structure analysis II -- Direct methods and refinement -- Examples of crystal structure analysis.

Holdings
Item type	Current library	Call number	Copy number	Status	Date due	Barcode	Item holds
General Lending	MTU Bishopstown Library Lending	548.83 (Browse shelf(Opens below))	1	Available		00033035

Total holds: 0

Enhanced descriptions from Syndetics:

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 mineralogy. 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.

Includes bibliographical references and index.

Table of contents provided by Syndetics

Physical Constants and Other Numerical Data (p. xxxvii)
Notation (p. xxxix)
Chapter 1 Crystal Morphology and Crystal Symmetry (p. 1)
1.1 Introduction (p. 1)
1.2 The Crystalline State (p. 4)
1.3 Stereographic Projection (p. 17)
1.4 External Symmetry of Crystals (p. 23)
Bibliography (p. 44)
Problems (p. 44)
Chapter 2 Lattices and Space-Group Theory (p. 51)
2.1 Introduction (p. 51)
2.2 Lattices (p. 51)
2.3 Families of Planes and Interplanar Spacings (p. 62)
2.4 Reciprocal Lattice-Geometrical Treatment (p. 64)
2.5 Unit-Cell Transformation (p. 66)
2.6 Rotational Symmetries of Lattices (p. 72)
2.7 Space Groups (p. 73)
2.8 Matrix Representation of Symmetry Operations (p. 103)
2.9 Diffraction Symbols (p. 108)
Bibliography (p. 111)
Problems (p. 111)
Chapter 3 I X-rays, X-ray Diffraction, and Structure Factors II Intensities and Intensity Statistics (p. 117)
I X-rays, X-ray Diffraction, and Structure Factors (p. 117)
3.1 Generation and Properties of X-rays (p. 117)
3.2 X-ray Scattering (p. 127)
3.3 Scattering by Regular Arrays of Atoms (p. 138)
3.4 Reciprocal Lattice-Analytical Treatment (p. 144)
3.5 Scattering by a Crystal Structure (p. 153)
3.6 Using the Structure Factor Equation (p. 160)
3.7 Limiting Conditions and Systematic Absences (p. 162)
3.8 Practical Determination of Space Groups from Diffraction Data (p. 173)
II Intensities and Intensity Statistics (p. 178)
3.9 Intensity Expressions and Factors Affecting Intensities (p. 178)
3.10 Intensity Statistics (p. 191)
Bibliography (p. 206)
Problems (p. 206)
Chapter 4 I Optical and X-ray Examination of Crystals II Measurement of Intensity Data from Single Crystals (p. 213)
I Optical and X-ray Examination of Crystals (p. 213)
4.1 Introduction (p. 213)
4.2 Polarized Light (p. 214)
4.3 Optical Classification of Crystals (p. 215)
4.4 Single-Crystal X-ray Techniques (p. 223)
4.5 Recognition of Crystal System (p. 257)
II Measurement of Intensity Data from Single Crystals (p. 260)
4.6 Intensity Measurements on Photographs (p. 261)
4.7 Single-Crystal X-ray Diffractometry (p. 264)
4.8 Area Detectors (Position-Sensitive Detectors) (p. 269)
4.9 Monochromators (p. 277)
4.10 Focusing Mirrors (p. 279)
4.11 Twinning (p. 280)
Bibliography (p. 282)
Problems (p. 283)
Chapter 5 Fourier Series and Fourier Transforms (p. 289)
5.1 Image Formation and Focusing (p. 289)
5.2 Fourier Series (p. 291)
5.3 Fourier Series in X-ray Crystallography (p. 297)
5.4 Holes and Atoms (p. 301)
5.5 Generalized Fourier Transform (p. 302)
5.6 Practice with Transforms (p. 305)
5.7 Some General Properties of Transforms (p. 320)
5.8 Convolution (p. 320)
5.9 Structure Solution in Brief (p. 325)
Bibliography (p. 330)
Problems (p. 331)
Chapter 6 Fourier Techniques in X-ray Structure Determination (p. 335)
6.1 Introduction (p. 335)
6.2 Analysis of the Unit-Cell Contents (p. 335)
6.3 Interpretation of Electron Density Distributions (p. 342)
6.4 Methods of Solving the Phase Problem (p. 345)
6.5 Anomalous Scattering (p. 392)
6.6 Neutron Diffraction (p. 405)
Bibliography (p. 409)
Problems (p. 410)
Chapter 7 Direct Methods and Refinement (p. 421)
7.1 Introduction (p. 421)
7.2 Direct Methods of Phase Determination (p. 421)
7.3 Patterson Search Methods (p. 461)
7.4 Least-Squares Refinement (p. 486)
7.5 Molecular Geometry (p. 494)
7.6 Precision (p. 500)
7.7 Correctness of a Structure Analysis (p. 501)
7.8 Limitations of X-ray Structure Analysis (p. 504)
7.9 Disorder in Single Crystals (p. 505)
7.10 Computer Prediction of Crystal Structures (p. 511)
Bibliography (p. 515)
Problems (p. 516)
Chapter 8 Examples of Crystal Structure Determination (p. 519)
8.1 Introduction (p. 519)
8.2 Crystal Structure of 2-Bromobenzo[b]indeno[1,2-e]pyran (p. 519)
8.3 Crystal Structure of Potassium 2-Hydroxy-3,4-dioxocyclobut-1-ene-1-olate Monohydrate KHSO (p. 537)
8.4 Structure Analysis by X-ray and Neutron Diffraction (p. 548)
8.5 Determination of an Intermediate Size Crystal Structure Using Direct Methods (p. 554)
8.6 Concluding Remarks (p. 561)
Bibliography (p. 561)
Problems (p. 562)
Chapter 9 X-ray Structure Determination with Powders (p. 567)
9.1 Introduction (p. 567)
9.2 Basis of the Powder Method (p. 570)
9.3 Data Collection (p. 571)
9.4 Indexing Powder Patterns (p. 578)
9.5 Extracting Integrated Intensities from a Powder Pattern (p. 587)
9.6 Rietveld Refinement (p. 589)
9.7 Examples of Solved Structures (p. 591)
9.8 Powder Diffraction with Proteins (p. 610)
9.9 Concluding Remarks (p. 610)
Bibliography (p. 612)
Problems (p. 612)
Chapter 10 Proteins and Macromolecular X-ray Analysis (p. 615)
10.1 Introduction (p. 615)
10.2 Crystallization of Proteins and Complexes for X-ray Analysis (p. 618)
10.3 Crystal Mounting for X-ray Data Collection (p. 626)
10.4 Macromolecular Crystallography (p. 629)
10.5 Types of Fourier Synthesis for Protein Analysis (p. 644)
10.6 Determination of the Phases for Protein Crystals (p. 646)
10.7 Siras and MAD Phasing (p. 663)
10.8 Use of Phase Information and Density Modification (p. 663)
10.9 Macromolecular Structure Refinement and Solvent and Ligand Fitting (p. 666)
10.10 Structure Validation: Final Checks (p. 673)
10.11 Geometry Validation: Final Checks (p. 675)
Bibliography (p. 678)
Problems (p. 678)
Chapter 11 Computer-Aided Crystallography (p. 681)
11.1 Introduction (p. 681)
11.2 Derivation of Point Groups (EULR*) (p. 682)
11.3 Point-Group Recognition (SYMM*) (p. 684)
11.4 Structure Determination Simulation (XRAY*) (p. 686)
11.5 Crystal Structure Analysis Problems (p. 696)
11.6 General Crystal Structure and Other Programs (p. 701)
11.7 Automatic Powder Indexing (ITO12*) (p. 706)
11.8 Automatic Powder Structure Solving (ESPOIR*) (p. 707)
Appendices (p. 715)
A1 Stereoviews and Crystal Models (p. 715)
A2 Analytical Geometry of Direction Cosines (p. 717)
A3 Schonflies' Symmetry Notation (p. 719)
A4 Rotation Matrices (p. 720)
A5 Spherical Trigonometry (p. 723)
A6 Trigonometrical Formulae (p. 725)
A7 Cartesian Coordinates (p. 725)
A8 The integral [function of superscript infinity subscript 0 (sin x)/x] dx (p. 728)
A9 Gamma Function (p. 729)
A10 Crystallographic Software (p. 730)
Tutorial Solutions (p. 741)
Solutions 1 (p. 741)
Solutions 2 (p. 743)
Solutions 3 (p. 753)
Solutions 4 (p. 758)
Solutions 5 (p. 761)
Solutions 6 (p. 767)
Solutions 7 (p. 779)
Solutions 8 (p. 782)
Solutions 9 (p. 786)
Solutions 10 (p. 791)
Index (p. 797)

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