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Structure determination from powder diffraction data [[electronic resource] /] / edited by W.I.F. David ... [et al.]
| Structure determination from powder diffraction data [[electronic resource] /] / edited by W.I.F. David ... [et al.] |
| Pubbl/distr/stampa | Oxford ; ; New York, : Oxford University Press, 2002 |
| Descrizione fisica | 1 online resource (358 p.) |
| Disciplina | 548 |
| Altri autori (Persone) | DavidW. I. F (William I. F.) |
| Collana | IUCr monographs on crystallography |
| Soggetto topico |
X-ray crystallography
Crystals - Structure Powders - Optical properties - Measurement |
| Soggetto genere / forma | Electronic books. |
| ISBN |
9786611370183
1-281-37018-5 0-19-152556-1 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Contents; List of contributors; 1 Introduction; 1.1 Crystal structures from powder diffraction data; 1.2 The structure determination process; 1.3 Adapting single-crystal structure solution methods to powder diffraction data; 1.4 Direct-space methods that exploit chemical knowledge; 1.5 Hybrid approaches; 1.6 Outlook; Acknowledgements; References; 2 Structure determination from powder diffraction data: an overview; 2.1 Introduction; 2.2 Early history of powder diffraction; 2.3 Early ab initio approaches; 2.4 Pre-Rietveld refinement methods; 2.5 Rietveld refinement
2.6 Solving unknown structures from powder data2.7 Trial-and-error and simulation methods; 2.8 Some examples of structure determination from powder data; 2.9 Conclusions; References; 3 Laboratory X-ray powder diffraction; 3.1 Introduction; 3.2 The reflection overlap problem; 3.2.1 Instrumental broadening-g(2θ); 3.2.2 Sample broadening-f[sub(hkl)](2θ); 3.2.3 H(x) profiles; 3.3 Instrumentation and experimental considerations; 3.3.1 Diffractometer geometries; 3.3.2 Monochromatic radiation; 3.3.3 Data quality; 3.4 Examples of crystal structure solution 3.4.1 Bragg-Brentano powder diffraction data3.4.2 Debye-Scherrer powder diffraction data; 3.5 Conclusions; Acknowledgements; References; 4 Synchrotron radiation powder diffraction; 4.1 Introduction; 4.2 Synchrotron powder diffraction instruments in use for ab initio structure determination; 4.3 Angular resolution, lineshape and choice of wavelength; 4.4 Data preparation and indexing; 4.5 Pattern decomposition and intensity extraction; 4.6 Systematic errors; 4.6.1 Particle statistics; 4.6.2 Preferred orientation; 4.6.3 Absorption; 4.6.4 Extinction; 4.7 Examples of structure solution 4.7.1 Pioneering studies4.7.2 Organic compounds; 4.7.3 Microporous materials; 4.7.4 Organometallics; 4.7.5 More difficult problems; 4.8 Conclusions; Acknowledgements; References; 5 Neutron powder diffraction; 5.1 Introduction; 5.2 Instrumentation; 5.3 Autoindexing and space group assignment; 5.4 Patterson methods; 5.5 Direct methods; 5.6 X-n structure solution; 5.7 Future possibilities; References; 6 Sample preparation, instrument selection and data collection; 6.1 Introduction; 6.2 Issues and early decisions-experimental design; 6.3 Multiple datasets; 6.4 The sample 6.4.1 Sources of sample-related errors6.4.2 Number of crystallites contributing to the diffraction process; 6.4.3 Increasing the number of crystallites examined; 6.4.4 Generating random orientation; 6.4.5 Removing extinction; 6.5 The instrument; 6.5.1 What radiation to use-X-rays or neutrons?; 6.5.2 What wavelength to use?; 6.5.3 Number of 'independent' observations (integrated intensities); 6.5.4 What geometry to use?; 6.5.5 Sources of instrument-related error; 6.6 Data collection; 6.6.1 Step time and width recommendations; 6.6.2 Variable counting time data collection; 6.7 Conclusions References |
| Record Nr. | UNINA-9910464864003321 |
| Oxford ; ; New York, : Oxford University Press, 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Structure determination from powder diffraction data [[electronic resource] /] / edited by W.I.F. David ... [et al.]
| Structure determination from powder diffraction data [[electronic resource] /] / edited by W.I.F. David ... [et al.] |
| Pubbl/distr/stampa | Oxford ; ; New York, : Oxford University Press, 2002 |
| Descrizione fisica | xvii, 337 p. : ill |
| Disciplina | 548 |
| Altri autori (Persone) | DavidW. I. F (William I. F.) |
| Collana | IUCr monographs on crystallography |
| Soggetto topico |
X-ray crystallography
Crystals - Structure Powders - Optical properties - Measurement |
| ISBN |
0-19-850091-2
9786611370183 1-281-37018-5 0-19-152556-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910795860603321 |
| Oxford ; ; New York, : Oxford University Press, 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Structure determination from powder diffraction data [[electronic resource] /] / edited by W.I.F. David ... [et al.]
| Structure determination from powder diffraction data [[electronic resource] /] / edited by W.I.F. David ... [et al.] |
| Pubbl/distr/stampa | Oxford ; ; New York, : Oxford University Press, 2002 |
| Descrizione fisica | xvii, 337 p. : ill |
| Disciplina | 548 |
| Altri autori (Persone) | DavidW. I. F (William I. F.) |
| Collana | IUCr monographs on crystallography |
| Soggetto topico |
X-ray crystallography
Crystals - Structure Powders - Optical properties - Measurement |
| ISBN |
0-19-850091-2
9786611370183 1-281-37018-5 0-19-152556-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910821360703321 |
| Oxford ; ; New York, : Oxford University Press, 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||