Physical and non-physical methods of solving crystal structures:
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Cambridge [u.a.]
Cambridge Univ. Press
1995
|
| Edition: | 1. publ. |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | XII, 276 S. Ill., graph. Darst. |
| ISBN: | 0521412994 |
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Record in the Search Index
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| adam_text | PHYSICAL AND NON-PHYSICAL METHODS OF SOLVING CRYSTAL STRUCTURES MICHAEL
WOOLFSON AND FAN HAI-FU * CAMBRIDGE UNIVERSITY PRESS CONTENTS PREFACE
1 THE BASICS OF X-RAY DIFFRACTION THEORY 1.1 FORMING AN IMAGE 1.2
SCATTERING FROM A PERIODIC OBJECT 1.3 SCATTERING FROM A NON-PERIODIC
OBJECT 1.3.1 A SINGLE POINT SCATTERER 1.3.2 A DISTRIBUTION OF POINT
SCATTERERS 1.3.3 SCATTERING FROM A CONTINUOUS DISTRIBUTION 1.4
SCATTERING OF X-RAYS FROM ATOMS 1.4.1 SCATTERING FROM A POINT ELECTRON
1.4.2 SCATTERING FROM AN ISOLATED ATOM 1.5 X-RAY DIFFRACTION FROM
CRYSTALS 1.5.1 THE RECIPROCAL LATTICE 1.5.2 THE STRUCTURE-FACTOR
EQUATION 1.5.3 FACTORS AFFECTING OBSERVED INTENSITIES 1.5.4 THE ELECTRON
DENSITY EQUATION 1.6 THE SYMMETRY OF CRYSTALS 1.6.1 THE CRYSTAL LATTICE
1.6.2 SYMMETRY ELEMENTS 1.6.3 SPACE GROUPS 1.7 METHODS OF SOLVING
CRYSTAL STRUCTURES 2 THE PATTERSON AND HEAVY-ATOM METHODS 2. 1 THE
PATTERSON FUNCTION 2.1.1 THE BASIC THEORY 2.1.2 PARALLEL VECTORS AND
HEAVY ATOMS 2.1.3 SPACE-GROUP-DEPENDENT VECTORS V CONTENTS 2.1.4 OVERLAP
METHODS 44 2.1.5 ROTATION AND TRANSLATION FUNCTIONS 53 2.2 THE
HEAVY-ATOM METHOD 57 2.2.1 WILSON STATISTICS 57 2.2.2 THE HEAVY-ATOM
METHOD; THE CENTROSYMMETRIC STRUCTURE 61 2.2.3 THE HEAVY-ATOM METHOD;
THE NON-CENTROSYMMETRIC STRUCTURE 63 DIRECT METHODS 66 3.1 INTRODUCTION
TO DIRECT METHODS 66 3.1.1 THE BASIS OF DIRECT METHODS 66 3.1.2 UNITARY
AND NORMALISED STRUCTURE FACTORS 68 3.2 INEQUALITY RELATIONSHIPS 69
3.2.1 HARKER-KASPER INEQUALITIES 69 3.2.2 DETERMINANT INEQUALITIES 73
3.3 STRUCTURE INVARIANTS AND SEMINVARIANTS 75 3.3.1 STRUCTURE INVARIANTS
75 3.3.2 STRUCTURE SEMINVARIANTS 78 3.3.3 SELECTING THE ORIGIN AND
ENANTIOMORPH 81 3.4 SIGN AND PHASE RELATIONSHIPS 83 3.4.1 SAYRE S
EQUATION AND SIGN RELATIONSHIPS 83 3.4.2 GENERAL PHASE RELATIONSHIPS 87
3.4.3 OTHER RELATIONSHIPS BETWEEN PHASES 90 3.5 THE APPLICATION OF
DIRECT METHODS 92 3.5.1 THE SYMBOLIC-ADDITION METHOD 92 3.5.2 OTHER WAYS
OF USING SYMBOLS 96 3.5.3 MULTAN 102 3.5.4 OTHER STRATEGIES 108 3.5.5
SAYTAN 112 3.5.6 THE SIR APPROACH 115 3.5.7 SHELXS-86 AND PHASE
ANNEALING 117 THE BASICS OF ISOMORPHOUS REPLACEMENT AND ANOMALOUS
SCATTERING 121 4.1 THE ISOMORPHOUS REPLACEMENT METHOD 121 4.1.1
ISOMORPHOUS STRUCTURES 121 4.1.2 ISOMORPHOUS REPLACEMENT FOR
CENTROSYMMETRIC STRUCTURES 123 4.1.3 SINGLE ISOMORPHOUS REPLACEMENT
(SIR) FOR NON- CENTROSYMMETRIC STRUCTURES: THE PHASE AMBIGUITY 125
CONTENTS VLL 4.1.4 SIR FOR NON-CENTROSYMMETRIC STRUCTURES: FINDING THE
REPLACED ATOMS 127 4.1.5 SIR FOR NON-CENTROSYMMETRIC STRUCTURES: A
PROBABILISTIC APPROACH TO PHASE ESTIMATION 127 4.1.6 SIR FOR
NON-CENTROSYMMETRIC STRUCTURES: THE DOUBLE PHASE SYNTHESIS 129 4.1.7 THE
MULTIPLE ISOMORPHOUS REPLACEMENT METHOD FOR NON-CENTROSYMMETRIC
STRUCTURES 132 4.2 THE ANOMALOUS SCATTERING METHOD 134 4.2.1 THE
PHENOMENON OF ANOMALOUS SCATTERING 134 4.2.2 ANOMALOUS SCATTERING AND
FRIEDEL S LAW 139 4.2.3 ANOMALOUS SCATTERING AND THE PHASE AMBIGUITY 140
4.2.4 DETERMINATION OF THE POSITIONS OF THE ANOMALOUS SCATTERERS 142 4.3
ASSESSING THE QUALITY OF SOLUTIONS FOR PROTEINS 144 5 FURTHER ASPECTS OF
THE ISOMORPHOUS REPLACEMENT METHOD 146 5.1 INTRODUCTION 146 5.2
RESOLVING THE SIR PHASE AMBIGUITY IN REAL SPACE: WANG S
SOLVENT-FLATTENING METHOD 146 5.3 RESOLVING THE AMBIGUITY IN RECIPROCAL
SPACE: A GENERAL REVIEW 148 5.3.1 ALGEBRAIC METHODS 150 5.3.2
INTEGRATION OF DIRECT METHODS WITH SIR DATA 153 5.3.3 COMBINING DIRECT
METHODS WITH MACROMOLECULAR METHODS 1 57 6 USE OF ANOMALOUS SCATTERING
DATA 167 6.1 INTRODUCTION 167 6.2 COMBINING ANOMALOUS SCATTERING WITH
ISOMORPHOUS REPLACEMENT 169 6.3 MULTI-WAVELENGTH ANOMALOUS SCATTERING
170 6.4 ONE-WAVELENGTH ANOMALOUS SCATTERING 172 6.4.1 PHASE AMBIGUITY
RESOLVED BY USING HEAVY-ATOM INFORMATION 172 6.4.2 THE ALGEBRAIC METHOD
173 6.4.3 INTEGRATION OF DIRECT METHODS WITH OAS DATA 174 6.4.4 WANG S
METHOD 176 6.4.5 PHASE AMBIGUITY RESOLVED BY DIRECT METHODS 177 6.4.6
PHASE AMBIGUITY RESOLVED BY WILSON STATISTICS 179 6.4.7 USE OF
P.-FUNCTION RELATED METHODS 181 VIII CONTENTS 6.5 DEVELOPMENTS IN
MULTI-WAVELENGTH ANOMALOUS SCATTERING METHODS 188 6.5.1 THE MAD
TECHNIQUE 188 6.5.2 REFINING OBSERVED MAGNITUDES WITH MULTI- WAVELENGTH
DATA 190 6.5.3 THE AGREE METHOD 192 6.5.4 THE ROTATE METHOD 198 6.6
CONCLUSIONS CONCERNING ANOMALOUS SCATTERING METHODS 199 7 PHASE
EXTENSION AND REFINEMENT 202 7.1 INTRODUCTION 202 7.2 FRAGMENT
DEVELOPMENT 202 7.2.1 RECYCLING METHODS 202 7.2.2 TANGENT REFINEMENT
APPLIED TO DIFFERENCE STRUCTURE FACTORS 205 7.3 PHASE EXTENSION FROM
REAL TO IMAGINARY PARTS OF STRUCTURE FACTORS 208 7.4 PHASE EXTENSION
FROM ONE REFLECTION SUBSET TO THE OTHERS 209 7.4.1 DIRECT METHODS FOR
SUPERSTRUCTURES 212 7.4.2 DIRECT METHODS FOR INCOMMENSURATE MODULATED
STRUCTURES 214 7.4.3 DIRECT METHODS FOR COMPOSITE STRUCTURES 221 7.5
PHASE EXTENSION BASED ON ELECTRON MICROGRAPHS 221 7.5.1 IMAGE
DECONVOLUTION 222 7.5.2 RESOLUTION ENHANCEMENT BY PHASE EXTENSION 226
7.6 PHASE EXTENSION FOR PROTEINS 231 7.6.1 LEAST-SQUARES PHASE
REFINEMENT BASED ON THE SAYRE EQUATION 231 7.6.2 TANGENT FORMULA
REFINEMENT 233 7.6.3 APPLICATION OF THE SAYRE-EQUATION TANGENT FORMULA
234 7.6.4 THE MAXIMUM DETERMINANT METHOD 234 7.6.5 WANG S METHOD 234
7.6.6 HISTOGRAM MATCHING AND SQUASH 235 7.6.7 THE MAXIMUM ENTROPY
METHOD 238 8 MULTIPLE-BEAM SCATTERING METHODS 244 8.1 MULTIPLE-BEAM
SCATTERING 244 8.1.1 A DESCRIPTION OF MULTIPLE-BEAM SCATTERING 244 8.1.2
THE SCATTERING PHASE SHIFT 246 8.1.3 INTENSITY CHANGE WITH THREE-BEAM
SCATTERING 248 CONTENTS IX 8.1.4 DIFFRACTION IN A NEAR-BRAGG
CONFIGURATION 251 8.1.5 PROFILES FOR * SCANS IN THREE-BEAM DIFFRACTION
253 8.2 MULTIPLE-BEAM SCATTERING EXPERIMENTS 255 8.2.1 EXPERIMENTAL
DETERMINATION OF THREE-PHASE INVARIANTS 255 8.2.2 MAKING USE OF
THREE-PHASE INVARIANT INFORMATION 261 REFERENCES 264 SOURCES OF
NON-ORIGINAL FIGURES 270 INDEX 27 2
|
| any_adam_object | 1 |
| author | Woolfson, Michael M. 1927-2019 Fan, Hai-fu |
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| dewey-ones | 548 - Crystallography |
| dewey-raw | 548.83 |
| dewey-search | 548.83 |
| dewey-sort | 3548.83 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Geowissenschaften Physik Chemie |
| edition | 1. publ. |
| format | Book |
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| illustrated | Illustrated |
| indexdate | 2024-07-09T17:49:36Z |
| institution | BVB |
| isbn | 0521412994 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-006832528 |
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| owner_facet | DE-91G DE-BY-TUM DE-355 DE-BY-UBR DE-384 DE-703 DE-20 DE-83 DE-11 |
| physical | XII, 276 S. Ill., graph. Darst. |
| publishDate | 1995 |
| publishDateSearch | 1995 |
| publishDateSort | 1995 |
| publisher | Cambridge Univ. Press |
| record_format | marc |
| spelling | Woolfson, Michael M. 1927-2019 Verfasser (DE-588)133390403 aut Physical and non-physical methods of solving crystal structures Michael Woolfson and Fan Hai-fu 1. publ. Cambridge [u.a.] Cambridge Univ. Press 1995 XII, 276 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Röntgenstrukturanalyse (DE-588)4137203-7 gnd rswk-swf Röntgenstrukturanalyse (DE-588)4137203-7 s DE-604 Fan, Hai-fu Verfasser aut GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006832528&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Woolfson, Michael M. 1927-2019 Fan, Hai-fu Physical and non-physical methods of solving crystal structures Röntgenstrukturanalyse (DE-588)4137203-7 gnd |
| subject_GND | (DE-588)4137203-7 |
| title | Physical and non-physical methods of solving crystal structures |
| title_auth | Physical and non-physical methods of solving crystal structures |
| title_exact_search | Physical and non-physical methods of solving crystal structures |
| title_full | Physical and non-physical methods of solving crystal structures Michael Woolfson and Fan Hai-fu |
| title_fullStr | Physical and non-physical methods of solving crystal structures Michael Woolfson and Fan Hai-fu |
| title_full_unstemmed | Physical and non-physical methods of solving crystal structures Michael Woolfson and Fan Hai-fu |
| title_short | Physical and non-physical methods of solving crystal structures |
| title_sort | physical and non physical methods of solving crystal structures |
| topic | Röntgenstrukturanalyse (DE-588)4137203-7 gnd |
| topic_facet | Röntgenstrukturanalyse |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006832528&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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