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Phasing in crystallography : a modern perspective /
Modern crystallographic methods originate from the synergy of two main research streams, the small-molecule and the macro-molecular streams. The first stream was able to definitively solve the phase problem for molecules up to 200 atoms in the asymmetric unit. The achievements obtained by the macrom...
| Clasificación: | Libro Electrónico |
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| Autor principal: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Oxford :
Oxford University Press,
2013.
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| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- Cover; Acknowledgements; Preface; Contents; Symbols and notation; 1 Fundamentals of crystallography; 1.1 Introduction; 1.2 Crystals and crystallographic symmetry in direct space; 1.3 The reciprocal space; 1.4 The structure factor; 1.5 Symmetry in reciprocal space; 1.5.1 Friedel law; 1.5.2 Effects of symmetry operators in reciprocal space; 1.5.3 Determination of reflections with restricted phase values; 1.5.4 Systematic absences; 1.6 The basic postulate of structural crystallography; 1.7 The legacy of crystallography; 2 Wilson statistics; 2.1 Introduction.
- 2.B.1 The algebraic form of the structure factor2.B.2 Structure factor statistics for centric and acentric space groups; APPENDIX 2.C THE DEBYE FORMULA; 3 The origin problem, invariants, and seminvariants; 3.1 Introduction; 3.2 Origin, phases, and symmetry operators; 3.3 The concept of structure invariant; 3.4 Allowed or permissible origins in primitive space groups; 3.5 The concept of structure seminvariant; 3.6 Allowed or permissible origins in centred cells; 3.7 Origin definition by phase assignment.
- 4 The method of joint probability distribution functions, neighbourhoods, and representations4.1 Introduction; 4.2 Neighbourhoods and representations; 4.3 Representations of structure seminvariants; 4.4 Representation theory for structure invariants extended to isomorphous data; APPENDIX 4.A THE METHOD OF STRUCTURE FACTOR JOINT PROBABILITY DISTRIBUTION FUNCTIONS; 4.A.1 Introduction; 4.A.2 Multivariate distributions in centrosymmetric structures: the case of independent random variables.
- 4.A.3 Multivariate distributions in non-centrosymmetric structures: the case of independent random variables4.A.4 Simplified joint probability density functions in the absence of prior information; 4.A.5 The joint probability density function when some prior information is available; 4.A.6 The calculation of P(E) in the absence of prior information; 5 The probabilistic estimation of triplet and quartet invariants; 5.1 Introduction; 5.2 Estimation of the triplet structure invariant via its first representation: the P1 and the P.