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Acta Crystallographica Section A

Acta Crystallographica Section A: Foundations and Advances covers theoretical and fundamental aspects of the structure of matter. The journal is the prime forum for research in diffraction physics and the theory of crystallographic structure determination

Published: 2017-09-13


About difference electron densities and their properties


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 − Fp, mF − Fp and mF − DFp 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.

The Rome de Lisle problem


The `Rome de Lisle problem' on the vertex and edge truncations has been formulated and solved for all crystal closed simple forms (two, eight, five and 15 for orthorhombic, trigonal + hexagonal, tetragonal and cubic syngonies, respectively). The collections of simple forms obtained are enumerated and considered as special combinations of simple forms in symmetry classes.