http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
Modern X-ray analysis on single crystals
This completely revised edition is a guide for practical work in X-ray analysis. Experimental developments e.g. brilliant X-ray sources, area detection, and developments in computer hardware and software have led to increasing applications in X-ray analysis. An introduction to basic crystallography moves quickly to a practical and experimental treatment of structure analysis. Essential reading from the student to the professional level.
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 method3.1.4 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? and F as Fourier series.
4.2.2 Thermal motion, displacement parameters4.2.3 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 diffractometers5.2.3 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 C60F187.4 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).