Crystal Structure Analysis: A Primer, Third Edition

✍ Scribed by Jenny Pickworth Glusker, Kenneth N. Trueblood

• Publisher: Oxford University Press, USA
• Year: 2010
• Tongue: English
• Leaves: 299
• Edition: 3
• Category: Library

✦ Synopsis

This book aims to explain how and why the detailed three-dimensional architecture of molecules can be determined by an analysis of the diffraction patterns obtained when X rays or neutrons are scattered by the atoms in single crystals. Part 1 deals with the nature of the crystalline state, diffraction generally, and diffraction by crystals in particular, and, briefly, the experimental procedures that are used. Part II examines the problem of converting the experimentally obtained data into a model of the atomic arrangement that scattered these beams. Part III is concerned with the techniques for refining the approximate structure to the degree warranted by the experimental data. It also describes the many types of information that can be learned by modern crystal structure analysis. There is a glossary of terms used and several appendixes to which most of the mathematical details have been relegated.

✦ Table of Contents

Contents......Page 14
List of figures......Page 16
Symbols used in this book......Page 20
PART I: CRYSTALS AND DIFFRACTION......Page 24
1 Introduction......Page 26
2 Crystals......Page 32
3 Diffraction......Page 48
4 Experimental measurements......Page 69
PART II: DIFFRACTION PATTERNS AND TRIAL STRUCTURES......Page 92
5 The diffraction pattern obtained......Page 94
6 The phase problem and electron-density maps......Page 109
7 Symmetry and space groups......Page 124
8 The derivation of trial structures. I. Analytical methods for direct phase determination......Page 138
9 The derivation of trial structures. II. Patterson, heavy-atom, and isomorphous replacement methods......Page 153
10 Anomalous scattering and absolute configuration......Page 174
PART III STRUCTURE REFINEMENT AND STRUCTURAL INFORMATION......Page 188
11 Refinement of the trial structure......Page 190
12 Structural parameters: Analysis of results......Page 204
13 Micro- and noncrystalline materials......Page 219
14 Outline of a crystal structure determination......Page 229
1 The determination of unit-cell constants and their use in ascertaining the contents of the unit cell......Page 239
2 Some information about crystal systems and crystal lattices......Page 240
3 The reciprocal lattice......Page 243
4 The equivalence of diffraction by a crystal lattice and the Bragg equation......Page 245
6 Proof that the phase difference on diffraction is 2π(hx + ky + lz)......Page 248
7 The 230 space groups......Page 250
8 The Patterson function......Page 251
9 Vectors in a Patterson map......Page 254
10 Isomorphous replacement (centrosymmetric structure)......Page 255
11 Diffraction data showing anomalous scattering......Page 256
12 Molecular geometry......Page 257
A......Page 259
B......Page 261
C......Page 262
D......Page 264
E......Page 266
F......Page 267
H......Page 268
I......Page 269
L......Page 270
M......Page 271
O......Page 272
P......Page 273
R......Page 275
S......Page 277
T......Page 279
W......Page 280
X......Page 281
References and further reading......Page 282
R......Page 294
Z......Page 295
D......Page 296
L......Page 297
R......Page 298
Z......Page 299