| Foreword Acknowledgements Crystallography and the Importance of Structural Information 1.1 Single crystal diffraction - the basics 1.1.1 The crystal 1.1.2 The diffraction pattern 1.1.3 Measuring the diffraction pattern 1.1.4 Defining the molecular structure 1.2 Thermal motion and disorder in crystallography 1.2.1 Good crystallographic order 1.2.2 Thermal vibrational disorder 1.2.3 Static disorder 1.2.4 Thermal parameters and their chemical and physical importance 1.3 Chemical information from neutron crystallography 1.3.1 Examples 1.3.2 Areas of impact 1.3.3 Hydrogen bonding interactions 1.4 Biology - structure and function 1.5 Practical aspects of single crystal neutron diffraction experiments 1.5.1 Obtaining the sample 1.5.2 Collecting the data 1.5.3 Data resolution - desired and accessible 1.5.4 Solving the structure 1.5.5 Completing the structure - Fourier maps 1.5.6 Refining the structure 1.6 Summary 1.7 References 2 Neutron Scattering 2.1 Neutrons and their characteristics 2.2 Neutron production 2.2.1 The development of reactor sources 2.2.2 The development of spallation sources 2.3 The characteristics of neutron sources 2.3.1 Reactor sources 2.3.2 Spallation sources 2.3.3 Moderation 2.4 Two neutron sources 2.4.1 The ILL reactor source 2.4.2 The ISIS pulsed spallation neutron source 2.5 Neutron detection 2.5.1 Gas detectors 2.5.2 Scintillator detectors 2.5.3 Area neutron detectors 2.5.4 Image plates and Charge Coupled Devices (CCDs) 2.6 The complementarity of X-rays and neutrons in single crystal diffraction 2.6.1 Joint X-ray and neutron methods 2.6.2 Joint X+N refinements 2.6.3 The accuracy of X-ray and neutron determinations 2.6.4 Improving joint determinations: non-spherical X-ray formfactors 2.6.5 Multipole refinement of X-ray data 2.6.6 Requirements for successful studies using both X-ray andneutron data 2.7 Other methods in neutron scattering 2.8 References 3 Techniques for Single Crystal Neutron Diffraction 3.1 Single crystal diffractometers 3.1.1 Basic principles of single crystal diffractometers. 3.1.2 Automatic diffractometry 3.2 Data collection and intensity extraction 3.2.1 Basic procedures for single crystal data collection 3.2.2 Choice of scans for data collection 3.2.3 Peak Integration 3.2.4 Over-determination of data sets 3.3 Data reduction and correction 3.3.1 Normalisation 3.3.2 Absorption corrections …… 4 Review of Applications Ⅰ:the accurate Location of Atoms 5 Review of Applications Ⅱ:Hydrogen Bonding and other 6 Review of Applications Ⅲ:Probing Vibrations and Disorder 7 Impact on Material properties and Design 8 The Future:New Instruments,New sources,New Techniques,New science Appendix Ⅰ.Absorption coefficients used in single crystal neutron diffraction experiments Appendix Ⅱ.Analyses of the librations of terminal groups Index |
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