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Crystal Structure Determination - Werner Massa

Crystal Structure Determination

By: Werner Massa, Robert O. Gould (Translator)

Hardcover Published: 13th August 2010
ISBN: 9783540206446
Number Of Pages: 212

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Highly praised for its practical and insightful approach, this textbook gives a concise introduction to modern crystal structure determination, emphasizing both the crystallographic background and how to actually perform it. The theoretical sections stress comprehension, supported by many illustrations, than to a rigorous derivation of the mathematics. Key measuring techniques, including the use of modern area detectors, and the methods of data reduction, structure solution and refinement are discussed from a practical point of view. Many tips and insights help readers to recognize and avoid possible errors and traps, and to wisely judge the quality of results. The second edition has been completely updated and extended, especially the chapter on structural interpretation.From the reviews of the first edition -"Distinguished by its attention to the practicalities of working with real crystals.a lucid and relatively concise account of modern crystal structure solution .valuable to anyone who has an interest in crystal structure refinement." The Geological Journal"Details at great length the inherent pitfalls and errors that one may encounter when calculating crystal structures using new software programs. The author does an excellent job of describing these errors and ways to recognize them when they appear in your calculations." Mineralium Deposita

From the reviews:

"Distinguished by its attention to the practicalities of working with real crystals...a lucid and relatively concise account of modern crystal structure solution ...valuable to anyone who has an interest in crystal structure refinement." The Geological Journal

"The book provides a nice balance between describing the mathematical fundamentals and offering practical advice on how to solve a crystal structure... appropriate for an undergraduate audience (particularly in chemistry) and for graduate students or researchers who find they need a better grasp of the subject... a very helpful addition to the collection of introductory texts in X-ray crystallography. Especially for its treatment of common errors in the collection of intensity data and in the interpretation of results."

Acta Crystallographica

"Details at great length the inherent pitfalls and errors that one may encounter when calculating crystal structures using new software programs. The author does an excellent job of describing these errors and ways to recognize them when they appear in your calculations." Mineralium Deposita

From the reviews of the second edition:

"This textbook gives a concise introduction to modern crystal structure determination ... . The theoretical sections are supported by many illustrations, and lay emphasis on a good understanding ... . The most important data collection techniques ... are discussed from a practical point of view. Many tips and insights help readers to recognise and avoid possible errors and traps, and to judge the quality of results." (Chimie Nouvelle Societe Royale de Chimie, Vol. 23 (89), juin, 2005)

"`Crystal Structure Determination' gives a concise introduction to the subject, with particular emphasis placed on the manner in which contemporary analysis actually occurs. ... The strengths of this book are numerous. The presentation is excellent: the diagrams are plentiful and often impressive, and the formatting of the text is very pleasing to the eye. ... the research chemist with a desire to appreciate more fully a technique that they are likely to use with increasing frequency - the book should be a helpful companion." (Andrew Bond, Crystallography News, June, 2004)

Introductionp. 1
Crystal Latticesp. 3
The Latticep. 3
The Unit Cellp. 4
Atom Parametersp. 5
The Seven Crystal Systemsp. 6
The Fourteen Bravais Latticesp. 7
The Hexagonal, Trigonal and Rhombohedral Systemsp. 8
The Reduced Cellp. 9
The Geometry of X-Ray Diffractionp. 13
X-Raysp. 13
Interference by a One-Dimensional Latticep. 16
The Laue Equationsp. 18
Lattice Planes and hkl-Indicesp. 20
The Bragg Equationp. 22
Higher Orders of Diffractionp. 23
The Quadratic Form of the Bragg Equationp. 23
The Reciprocal Latticep. 27
From the Direct to the Reciprocal Latticep. 27
The Ewald Constructionp. 30
Structure Factorsp. 33
Atom Formfactorsp. 33
Atom Displacement Factorsp. 35
Structure Factorsp. 37
Crystal Symmetryp. 41
Simple Symmetry Elementsp. 41
Coupling of Symmetry Elementsp. 42
Combination of Symmetry Elementsp. 44
Symmetry Directionsp. 44
Symmetry Elements Involving Translationp. 46
Combination of Translation with Other Symmetry Elementsp. 46
Coupling of Translation with Other Symmetry Elementsp. 46
The 230 Space Groupsp. 52
Space-group Notation in International Tables for Crystallographyp. 52
Centrosymmetric Crystal Structuresp. 55
The Asymmetric Unitp. 56
Space Group Typesp. 57
Group-Subgroup Relationshipsp. 57
Visible Effects of Symmetryp. 58
Microscopic Structurep. 58
Macroscopic Properties and Crystal Classesp. 59
Symmetry of the Latticep. 59
Symmetry of the Diffraction Pattern--The Laue Groupsp. 59
Determination of the Space Groupp. 61
Determination of the Laue Groupp. 61
Systematic Absencesp. 62
Transformationsp. 65
Experimental Methodsp. 67
Growth, Choice and Mounting of a Single Crystalp. 67
Measuring the Diffraction Pattern of Single Crystalsp. 71
Film Methodsp. 71
The Four-circle (serial) Diffractometerp. 74
Reflection profile and scan typep. 78
Area Detector Systemsp. 81
Data Reductionp. 86
Lp correctionp. 86
Standard Uncertaintyp. 87
Absorption Correctionp. 89
Other Diffraction Methodsp. 91
Neutron Scatteringp. 91
Electron Scatteringp. 92
Structure Solutionp. 93
Fourier Transformsp. 93
Patterson Methodsp. 95
Symmetry in Patterson Spacep. 97
Structure Solution Using Harker Peaksp. 97
Patterson shift methodsp. 99
Direct Methodsp. 100
Harker-Kasper Inequalitiesp. 100
Normalized Structure Factorsp. 101
The Sayre Equationp. 102
The Triplet Relationshipp. 103
Origin Fixationp. 105
Strategies of Phase Determinationp. 106
Structure Refinementp. 111
The Method of Least Squaresp. 111
Refinement Based on F[subscript o] or F[superscript 2 subscript o] Datap. 115
Weightsp. 116
Crystallographic R-Valuesp. 118
Refinement Techniquesp. 119
Location and Treatment of Hydrogen Atomsp. 120
Restricted Refinementp. 121
Dampingp. 122
Symmetry Restrictionsp. 122
Residual Electron Densityp. 123
Rietveld Refinementp. 124
Additional Topicsp. 127
Disorderp. 127
Site Occupancy Disorderp. 127
Positional and Orientational Disorderp. 128
One- and Two-Dimensional Disorderp. 130
Modulated Structuresp. 131
Quasicrystalsp. 131
Anomalous Dispersion and "Absolute Structure"p. 132
Chiral and Polar Space Groupsp. 137
Extinctionp. 139
The Renninger Effectp. 141
The [lambda]/2-Effectp. 142
Thermal Diffuse Scattering (TDS)p. 143
Errors and Pitfallsp. 145
Wrong Atom-Typesp. 145
Twinningp. 146
Classification by the Twin-Elementp. 147
Classification According to Macroscopic Appearancep. 147
Classification According to Originp. 148
Diffraction Patterns of Twinned Crystals and their Interpretationp. 149
Twinning or Disorder?p. 155
False Unit Cellsp. 155
Space Group Errorsp. 156
Misplaced Originsp. 158
Poor Atom Displacement Parametersp. 159
Interpretation and Presentation of Resultsp. 161
Bond Lengths and Bond Anglesp. 161
Best Planes and Torsion Anglesp. 162
Structural Geometry and Symmetryp. 163
Structural Diagramsp. 165
Electron Densityp. 169
Crystallographic Databasesp. 171
The Inorganic Crystal Structure Database (ICSD)p. 171
The Cambridge Structural Database (CSD)p. 171
The Metals Crystallographic Data File (CRYST-MET)p. 175
Other Collections of Crystal Structure Datap. 175
Deposition of Structural Data in Data Basesp. 175
Crystallography on the Internetp. 176
Outline of a Crystal Structure Determinationp. 177
Worked Example of a Structure Determinationp. 181
Bibliographyp. 199
Indexp. 205
Table of Contents provided by Rittenhouse. All Rights Reserved.

ISBN: 9783540206446
ISBN-10: 3540206442
Audience: Professional
Format: Hardcover
Language: English
Number Of Pages: 212
Published: 13th August 2010
Publisher: Springer-Verlag Berlin and Heidelberg Gmbh & Co. Kg
Country of Publication: DE
Dimensions (cm): 23.5 x 15.5  x 1.91
Weight (kg): 0.48
Edition Number: 2
Edition Type: Revised