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About difference electron densities and their properties.

Authors :
Burla MC
Carrozzini B
Cascarano GL
Giacovazzo C
Polidori G
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_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_q} syntheses are studied and compared with those of the other three syntheses. The results suggest that the {\overline F_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