Modern X Ray Analysis on Single Crystals A Practical Guide 2nd Edition by Peter Luger ISBN 3110308282 9783110308280

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ISBN 10: 3110308282 
ISBN 13: 9783110308280
Author: Peter Luger

Modern X Ray Analysis on Single Crystals A Practical Guide 2nd Table of contents:

1 Introduction
1.1 Historical remarks
1.2 The crystal lattice: Basic definitions
1.2.1 Periodicity, lattice constants
1.2.2 Lattice points, lattice planes, reciprocal lattice
1.3 Sample structures
2 – Fundamental results of diffraction theory, X-radiation
2.1 Electron density and related functions
2.2 Diffraction conditions for single crystals
2.3 X-rays
2.3.1 Generation of X-rays
2.3.2 Absorption
2.3.3 Filters, monochromators
2.3.4 X-ray tubes
2.3.5 Synchrotron radiation
3 Preliminary experiments
3.1 Film methods
3.1.1 The rotation method
3.1.2 Zero level Weissenberg method
3.1.3 Upper level Weissenberg – normal beam and equi-inclination method
3.1.4 Precession technique
3.2 Practicing film techniques
3.2.1 Choice of experimental conditions
3.2.2 Rotation and Weissenberg photographs of KAMTRA and SUCROS
4 Crystal symmetry
4.1 Symmetry operations in a crystal lattice
4.1.1 Introduction
4.1.2 Basic symmetry operations
4.1.3 Crystal classes and related coordinate systems
4.1.4 Translational symmetry, lattice types and space groups
4.2 Crystal symmetry and related intensity symmetry
4.2.1 Representation of ρ and F as Fourier series
4.2.2 Thermal motion, displacement parameters
4.2.3 Intensity symmetry, asymmetric unit
4.2.4 Systematic extinctions
4.2.5 Quasicrystals
4.3 Space group determination
4.3.1 General considerations, practical aspects
4.3.2 Space groups of KAMTRA and SUCROS from film exposures
5 Diffractometer measurements
5.1 Point detector data collection on a four-circle diffractometer
5.1.1 Eulerian cradle geometry
5.1.2 Choice of experimental conditions
5.1.3 Precise determination of lattice constants
5.1.4 Intensity measurements
5.2 Area detector diffractometers
5.2.1 Imaging plates
5.2.2 CCD diffractometers
5.2.3 Data processing for area detector measurements
5.2.4 Data collections for B12 and C60F18
6 Computer programs
7 Solution of the phase problem
7.1 Data reduction
7.2 Fourier methods
7.2.1 Interpretation of the Patterson function
7.2.2 Heavy atom methods, principle of difference electron density
7.2.3 Harker sections, applications to KAMTRA
7.2.4 Numerical calculation of Fourier syntheses
7.3 Direct methods
7.3.1 Normalization
7.3.2 Fundamental formulae
7.3.3 Origin definition, choice of starting set
7.3.4 Application of direct methods, the examples of SUCROS and C60F18
7.4 Phase determination for macromolecules
8 Refinements
8.1 Theoretical aspects
8.1.1 Model versus experiment, R-value
8.1.2 Theory of least-squares refinement
8.2 Practicing least-squares methods
8.2.1 Aspects of numerical calculations
8.2.2 Execution of a complete refinement process
8.2.3 Corrections to be applied during refinement
8.3 Analysis and representation of results
8.3.1 Geometrical data
8.3.2 Graphical representations
8.3.3 Archiving data, crystallographic information file (CIF)
8.4 Applications to the test structures
8.4.1 KAMTRA and SUCROS: Completion and refinement
8.4.2 Refinement of C60F18
8.4.3 Structure solution and refinement of B12
9 Structure analysis at non-routine conditions
9.1 Low temperature X-ray diffraction experiments
9.2 Neutron diffraction
9.3 Structure analysis at high pressures
9.4 Electron density
9.4.1 Multipole model, experimental conditions
9.4.2 Topological analysis using QTAIM
9.4.3 Examples in the Life Sciences
10 Concluding remarks and outlook
Appendix: Mathematics
A.1 Matrices, vectors
A.1.1 Introduction
A.1.2 Matrices, determinants, linear equations
A.1.3 Vector algebra
A.1.4 Linear independency, bases, reciprocal bases
A.1.5 Basis transformations
A.1.6 Lines and planes
A.2 Fourier transforms and convolution operations
A.3 Counter statistics, mean value, standard deviation
Bibliography
1 Introduction
2 Fundamental results of diffraction theory, X-radiation
3 Preliminary experiments
4 Crystal symmetry
5 Diffractometer measurements
6 Computer programs
7 Solution of the phase problem
8 Refinement
9 Structure analysis at non-routine conditions
10 Concluding remarks and outlook

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