- Title Pages
- Dedication
- Preface
- Acknowledgements
- 1 Electron crystallography ‐ an introduction
- 2 Fundamental crystallography
- 3 Crystal structure factors and symmetry
- 4 Fundamental transmission electron microscopy
- 5 Electron diffraction (ED)
- 6 Phase contrast, contrast transfer function (CTF) and high‐resolution electron microscopy (HRTEM)
- 7 Solving crystal structures from HRTEM images by crystallographic image processing
- 8 Experimental procedures of crystallographic image processing
- 9 Solving crystal structures from ED data
- 10 Structure refinement
- 11 3D electron crystallography
- 12 Simulation of images and electron diffraction patterns
- 13 Applications of electron crystallography
- Appendix 1: Description of suggested goals for a complete course on electron crystallography
- Appendix 2: Tables for Space Group Determination
- Appendix 3: Characteristics of the 17 plane groups
- Appendix 4: Convolutions, Fourier transforms and phases
- Appendix 5: Identify HRTEM images, Calculated FT from HRTEM images, SAED patterns and potential maps
- Appendix 6: Structure determination from HRTEM images
- Appendix 7: Electron diffraction: indexing and symmetry
- Appendix 8: Processing electron‐diffraction patterns
- Appendix 9: Sample preparation and data collection
- Index
Structure refinement
Structure refinement
- Chapter:
- (p.213) 10 Structure refinement
- Source:
- Electron Crystallography
- Author(s):
Xiaodong Zou
Sven Hovmöller
Peter Oleynikov
- Publisher:
- Oxford University Press
Structure refinement is a way to get more accurate atomic coordinates using ED intensities. A preliminary structure obtained from HRTEM or ED data can be refined with ED or X-ray powder diffraction data. R-values are used to follow how the refinement progresses towards a better structure. The importance of high-quality data and data completeness are stressed. After refinement, the atomic coordinates can reach an accuracy of 0.02 Å.
Keywords: structure refinement, electron diffraction, R-values, data quality, data completeness, X-ray powder diffraction, accurate atomic coordinates
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- Title Pages
- Dedication
- Preface
- Acknowledgements
- 1 Electron crystallography ‐ an introduction
- 2 Fundamental crystallography
- 3 Crystal structure factors and symmetry
- 4 Fundamental transmission electron microscopy
- 5 Electron diffraction (ED)
- 6 Phase contrast, contrast transfer function (CTF) and high‐resolution electron microscopy (HRTEM)
- 7 Solving crystal structures from HRTEM images by crystallographic image processing
- 8 Experimental procedures of crystallographic image processing
- 9 Solving crystal structures from ED data
- 10 Structure refinement
- 11 3D electron crystallography
- 12 Simulation of images and electron diffraction patterns
- 13 Applications of electron crystallography
- Appendix 1: Description of suggested goals for a complete course on electron crystallography
- Appendix 2: Tables for Space Group Determination
- Appendix 3: Characteristics of the 17 plane groups
- Appendix 4: Convolutions, Fourier transforms and phases
- Appendix 5: Identify HRTEM images, Calculated FT from HRTEM images, SAED patterns and potential maps
- Appendix 6: Structure determination from HRTEM images
- Appendix 7: Electron diffraction: indexing and symmetry
- Appendix 8: Processing electron‐diffraction patterns
- Appendix 9: Sample preparation and data collection
- Index
