| Foreword | p. v |
| Acknowledgements | p. xiii |
| Crystallography and the Importance of Structural Information | p. 1 |
| Single crystal diffraction--the basics | p. 1 |
| The crystal | p. 1 |
| The diffraction pattern | p. 7 |
| Measuring the diffraction pattern | p. 12 |
| Defining the molecular structure | p. 14 |
| Thermal motion and disorder in crystallography | p. 14 |
| Good crystallographic order | p. 15 |
| Thermal vibrational disorder | p. 15 |
| Static disorder | p. 16 |
| Thermal parameters and their chemical and physical importance | p. 16 |
| Chemical information from neutron crystallography | p. 22 |
| Examples | p. 24 |
| Areas of impact | p. 27 |
| Hydrogen bonding interactions | p. 28 |
| Biology - structure and function | p. 31 |
| Practical aspects of single crystal neutron diffraction experiments | p. 32 |
| Obtaining the sample | p. 32 |
| Collecting the data | p. 33 |
| Data resolution - desired and accessible | p. 34 |
| Solving the structure | p. 35 |
| Completing the structure - Fourier maps | p. 37 |
| Refining the structure | p. 39 |
| Summary | p. 41 |
| References | p. 42 |
| Neutron Scattering | p. 53 |
| Neutrons and their characteristics | p. 53 |
| Neutron production | p. 57 |
| The development of reactor sources | p. 59 |
| The development of spallation sources | p. 60 |
| The characteristics of neutron sources | p. 62 |
| Reactor sources | p. 62 |
| Spallation sources | p. 63 |
| Moderation | p. 64 |
| Two neutron sources | p. 65 |
| The ILL reactor source | p. 65 |
| The ISIS pulsed spallation neutron source | p. 67 |
| Neutron detection | p. 69 |
| Gas detectors | p. 70 |
| Scintillator detectors | p. 70 |
| Area neutron detectors | p. 71 |
| Image plates and Charge Coupled Devices (CCDs) | p. 72 |
| The complementarity of X-rays and neutrons in single crystal diffraction | p. 74 |
| Joint X-ray and neutron methods | p. 75 |
| Joint X+N refinements | p. 75 |
| The accuracy of X-ray and neutron determinations | p. 77 |
| Improving joint determinations: non-spherical X-ray form factors | p. 78 |
| Multipole refinement of X-ray data | p. 79 |
| Requirements for successful studies using both X-ray and neutron data | p. 79 |
| Other methods in neutron scattering | p. 81 |
| References | p. 81 |
| Techniques for Single Crystal Neutron Diffraction | p. 86 |
| Single crystal diffractometers | p. 86 |
| Basic principles of single crystal diffractometers | p. 87 |
| Automatic diffractometry | p. 90 |
| Data collection and intensity extraction | p. 91 |
| Basic procedures for single crystal data collection | p. 91 |
| Choice of scans for data collection | p. 95 |
| Peak Integration | p. 97 |
| Over-determination of data sets | p. 99 |
| Data reduction and correction | p. 102 |
| Normalisation | p. 102 |
| Absorption corrections | p. 102 |
| Extinction corrections | p. 105 |
| Thermal diffuse scattering | p. 107 |
| Laue methods | p. 108 |
| Time-of-flight Laue methods | p. 109 |
| The hedgehog detector | p. 110 |
| Structure solution from single crystal neutron data | p. 111 |
| Determination of absolute configuration | p. 112 |
| Structure refinement | p. 114 |
| Constrained refinements | p. 114 |
| Scattering length refinements | p. 117 |
| Hydrogen isotope effects on crystal structure | p. 119 |
| Comparing data sets and refinements: Half-normal probability plots and significance tests | p. 121 |
| Sample Environment | p. 122 |
| Low temperature devices for single crystal neutron diffraction | p. 123 |
| Calibrating data collection temperatures | p. 124 |
| Choosing and reaching data collection temperatures | p. 124 |
| Crystal sizes for single crystal neutron diffraction | p. 126 |
| Molecular structures and neutron single crystal diffraction | p. 127 |
| References | p. 128 |
| Review of Applications I: The Accurate Location of Atoms | p. 142 |
| Accurate and complete molecular geometry | p. 142 |
| Chemical structure and tautomeric form | p. 143 |
| Proton transfer and disorder | p. 147 |
| Correcting bond lengths for thermal motion effects | p. 147 |
| Comparing atomic positions from X-ray and neutron data | p. 150 |
| Less well justified bond length corrections | p. 153 |
| Molecular conformation | p. 154 |
| The van der Waals and electrostatic surfaces of molecules | p. 155 |
| Hydrogen atom location in metal complexes: hydride and other ligands | p. 159 |
| First Row metal compounds | p. 160 |
| Second Row metal compounds | p. 164 |
| Third Row metal compounds | p. 168 |
| Fourth Row metal compounds | p. 179 |
| Di-hydrogen ligands | p. 180 |
| Agostic interactions | p. 182 |
| Combined X-ray and neutron studies | p. 185 |
| Deformation and difference density studies | p. 186 |
| Biological structures | p. 188 |
| Location of hydrogen atoms | p. 189 |
| Solvent structure | p. 190 |
| Hydrogen exchange | p. 191 |
| Low resolution studies | p. 191 |
| Other biologically relevant molecules | p. 191 |
| Recent developments | p. 192 |
| References | p. 192 |
| Review of Applications II: Hydrogen Bonding and other Intermolecular Interactions | p. 211 |
| Introduction to hydrogen bonds | p. 211 |
| Hydrogen bonds in organometallic complexes | p. 215 |
| Isotope effects | p. 215 |
| Computational methods | p. 215 |
| 'Normal' hydrogen bonds | p. 216 |
| Intermolecular hydrogen bonds | p. 216 |
| Intramolecular hydrogen bonds | p. 220 |
| Very short hydrogen bonds: symmetric or asymmetric? | p. 225 |
| Short O...O hydrogen bonds - flat-bottomed potentials and proton disorder | p. 225 |
| Short N...N hydrogen bonds | p. 229 |
| Bifurcated and combined inter/intra- molecular hydrogen bonds | p. 230 |
| Carbohydrate structures | p. 230 |
| Other structures | p. 233 |
| Dimer motifs | p. 235 |
| Weaker hydrogen bonds | p. 237 |
| C-H...O and related types of hydrogen bond | p. 237 |
| Halides as acceptors | p. 239 |
| Other hydrogen bonds | p. 240 |
| Hydrogen bonding in water molecules | p. 241 |
| Clathrate hydrates | p. 242 |
| Cyclodextrins - complex hydrogen bonded networks | p. 243 |
| Hydrated proton systems | p. 244 |
| Novel hydrogen bonds and very weak interactions; non-bonded interactions | p. 246 |
| References | p. 247 |
| Review of Applications III: Probing Vibrations and Disorder | p. 262 |
| Principles of thermal motion analysis | p. 262 |
| Torsional motions | p. 264 |
| Validity of the simple model | p. 264 |
| Lattice dynamical calculations | p. 265 |
| Dynamics from statics - thermal motion analysis | p. 266 |
| Rigid body thermal motion analysis | p. 267 |
| Multiple temperature studies | p. 268 |
| Molecular structure and geometry changes with temperature | p. 272 |
| Hydrogen atom motions in molecules | p. 274 |
| Hydrogen atoms in hydrogen bonds | p. 275 |
| Hydrogen atoms in covalent bonds: X-H stretches | p. 278 |
| Metal hydrides | p. 279 |
| Librating groups | p. 280 |
| The inadequacy of the ellipsoidal description of anisotropic displacement parameters | p. 283 |
| Examples of moving beyond the ellipsoid model in molecular systems | p. 285 |
| Mismatches between X-ray and neutron thermal parameters | p. 286 |
| Methods for correcting thermal parameters | p. 288 |
| Static atomic disorder in molecular structures | p. 289 |
| Disordered atoms | p. 290 |
| Configurational and orientational disorder | p. 294 |
| Plastic crystals | p. 298 |
| Phase transitions | p. 299 |
| The role of diffuse scattering in characterising molecular disorder | p. 303 |
| References | p. 304 |
| Impact on Material Properties and Design | p. 317 |
| Pharmaceuticals and other bio-active small molecules | p. 317 |
| Ibuprofen | p. 318 |
| Acetylcholine | p. 320 |
| Optically-active materials | p. 323 |
| The importance of intermolecular interactions | p. 325 |
| Organic semi-conductors, conductors and superconductors | p. 326 |
| Structural studies of [beta]-(BEDT-TTF)[subscript 2]X organic superconductors | p. 328 |
| Crystal engineering and molecular design | p. 329 |
| Supramolecular concepts | p. 330 |
| The role of hydrogen atoms and hydrogen bonding | p. 330 |
| References | p. 333 |
| The Future: New Instruments, New Sources, New Techniques, New Science | p. 337 |
| The potential of Laue and time-of-flight Laue diffraction | p. 338 |
| LADI - steady state quasi-Laue diffractometer | p. 339 |
| SXD - Next generation time-of-flight Laue diffraction | p. 341 |
| Improvements in sources | p. 342 |
| Options in neutron powder diffraction | p. 343 |
| The present uses of neutrons and the future uses of more neutrons | p. 344 |
| "Traditional" single crystal areas | p. 344 |
| "Novel" single crystal areas | p. 345 |
| Final word: whither single crystal neutron diffraction? | p. 346 |
| References | p. 346 |
| Absorption coefficients used in single crystal neutron diffraction experiments | p. 348 |
| Analyses of the librations of terminal groups | p. 358 |
| Index | p. 365 |
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