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About difference electron densities and their properties.

作者信息

Burla Maria Cristina, Carrozzini Benedetta, Cascarano Giovanni Luca, Giacovazzo Carmelo, Polidori Giampiero

机构信息

Istituto di Cristallografia, CNR, via G. Amendola 122/o, Bari, I-70126, Italy.

出版信息

Acta Crystallogr A Found Adv. 2017 Nov 1;73(Pt 6):460-473. doi: 10.1107/S2053273317011585. Epub 2017 Sep 13.

DOI:10.1107/S2053273317011585
PMID:29072199
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, mF - F and mF - DF 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.

摘要

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