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Structure Determination by X-Ray Crystallography

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概要 Crystallography may be described as the science of the structure of materi als, using this word in its widest sense, and its ramifications are apparent over a broad front of current scientific endeavo...r. It is not surprising, therefore, to find that most universities offer some aspects of crystallography in their undergraduate courses in the physical sciences. It is the principal aim of this book to present an introduction to structure determination by X-ray crystal lography that is appropriate mainly to both final-year undergraduate studies in crystallography, chemistry, and chemical physics, and introductory post graduate work in this area of crystallography. We believe that the book will be of interest in other disciplines, such as physics, metallurgy, biochemistry, and geology, where crystallography has an important part to play. In the space of one book, it is not possible either to cover all aspects of crystallography or to treat all the subject matter completely rigorously. In particular, certain mathematical results are assumed in order that their applications may be discussed. At the end of each chapter, a short bibliog raphy is given, which may be used to extend the scope of the treatment given here. In addition, reference is made in the text to specific sources of information. We have chosen not to discuss experimental methods extensively, as we consider that this aspect of crystallography is best learned through practical experience, but an attempt has been made to simulate the interpretive side of experimental crystallography in both examples and exercises.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
Problems
4 Intensity of Scattering of X-Rays by Crystals
4.1 Introduction
4.2 Path Difference
4.3 Combination of Two Waves
4.4 Argand Diagram
4.5 Combination of N Waves
4.6 Combined Scattering of X-Rays from the Contents of the Unit Cell
4.7 Structure Factor
4.8 Intensity Expressions
4.9 Phase Problem in Structure Analysis
4.10 Applications of the Structure Factor Equation
4.11 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 Some Further Topics
7.1 Introduction
7.2 Direct Methods of Phase Determination
7.3 Least-Squares Refinement
7.4 Molecular Geometry
7.5 Accuracy
7.6 Correctness of a Structure Analysis
7.7 Anomalous Scattering
7.8 Limitations of X-Ray Structure Analysis
Problems
8 Examplesof Crystal Structure Analysis
8.1 Introduction
8.2 Crystal Structure of 2-Bromobenzo[b]indeno[3,2-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
A.1.1 Stereoviews
A.1.2 Model of a Tetragonal Crystal
A.2 Crystallographic Point-Group Study and Recognition Scheme
A.3 Schoenflies' Symmetry Notation
A.3.1 Alternating Axis of Symmetry
A.3.2 Notation
A.4 Generation and Properties of X-Rays
A.4.1 X-Rays and White Radiation
A.4.2 Characteristic X-Rays
A.4.3 Absorption of X-Rays
A.4.4 Filtered Radiation
A.5 Crystal Perfection and Intensity Measurement
A.5.1 Crystal Perfection
A.5.2 Intensity of Reflected Beam
A.5.3 Intensity Measurements
A.5.4 Intensity Corrections
A.6 Transformations
A.7 Comments on Some Orthorhombic and Monoclinic Space Groups
A.7.1 Orthorhombic Space Groups
A.7.2 Monoclinic Space Groups
Solutions.
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登録日 2020.06.27
更新日 2020.06.28