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Structure Determination by X-Ray Crystallography

X-ray crystaIlography 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 fuIly crystaIline, it can still provide valuable resul...

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Bibliographic Details
Main Author: Ladd, M.
Format: eBook
Language:English
Published: New York, NY Springer US 1985, 1985
Edition:1st ed. 1985
Subjects:
Crystallography
Crystallography And Scattering Methods
Online Access:
Collection: Springer Book Archives -2004 - Collection details see MPG.ReNa
Table of Contents:
  • 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 InterplanarSpacings
  • 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 AT Waves
  • 4.7 Combined Scattering of X-Rays from the Contents of the Unit Cell
  • 4.8 Structure Factor
  • 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 SystematicAbsences
  • A9.1.3 Accidental Absences
  • A9.1.4 Enhanced Averages
  • A9.1.5 Special Distributions
  • A. 10 Enantiomorph Selection
  • Solutions
  • 8.2 Crystal Structure of 2-Bromobenzo[b]indeno[l,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 Stereo views
  • A 1.2 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 Difïractometer Geometry and Data Collection
  • A5.4 Data Processing
  • A5.4.1 Introduction
  • A5.4.2 Standard Deviation of Intensity
  • 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

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