About difference electron densities and their properties

Author:

Burla Maria CristinaORCID,Carrozzini BenedettaORCID,Cascarano Giovanni LucaORCID,Giacovazzo Carmelo,Polidori Giampiero

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 theVLD(Vive la Difference) approach, because they are a strong support for strengthening EDM approaches and forab initiocrystal structure solution. In this paper the properties of the most documented difference electron densities, here denoted asFFp,mFFpandmFDFpsyntheses, 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 theVLDapproach 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.

Publisher

International Union of Crystallography (IUCr)

Subject

Inorganic Chemistry,Physical and Theoretical Chemistry,Condensed Matter Physics,General Materials Science,Biochemistry,Structural Biology

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