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About difference electron densities and their properties.
- Source :
-
Acta crystallographica. Section A, Foundations and advances [Acta Crystallogr A Found Adv] 2017 Nov 01; Vol. 73 (Pt 6), pp. 460-473. Date of Electronic Publication: 2017 Sep 13. - Publication Year :
- 2017
-
Abstract
- Difference electron densities do not play a central role in modern phase refinement approaches, essentially because of the explosive success of the EDM (electron-density modification) techniques, mainly based on observed electron-density syntheses. Difference densities however have been recently rediscovered in connection with the VLD (Vive la Difference) approach, because they are a strong support for strengthening EDM approaches and for ab initio crystal structure solution. In this paper the properties of the most documented difference electron densities, here denoted as F - F <subscript>p</subscript> , mF - F <subscript>p</subscript> and mF - DF <subscript>p</subscript> syntheses, are studied. In addition, a fourth new difference synthesis, here denoted as {\overline F&#95;q} synthesis, is proposed. It comes from the study of the same joint probability distribution function from which the VLD approach arose. The properties of the {\overline F&#95;q} syntheses are studied and compared with those of the other three syntheses. The results suggest that the {\overline F&#95;q} difference may be a useful tool for making modern phase refinement procedures more efficient.
Details
- Language :
- English
- ISSN :
- 2053-2733
- Volume :
- 73
- Issue :
- Pt 6
- Database :
- MEDLINE
- Journal :
- Acta crystallographica. Section A, Foundations and advances
- Publication Type :
- Academic Journal
- Accession number :
- 29072199
- Full Text :
- https://doi.org/10.1107/S2053273317011585