On the transfer of theoretical multipole parameters for restoring static electron density and revealing and treating atomic anharmonic motion. Features of chemical bonding in crystals of an isocyanuric acid derivative

Shteingolts, S.A.; Voronina, J.K.; Saifina, L.F.; Shulaeva, M.M.; Semenov, V.E.; Fayzullin, R.R.

doi:10.1107/S2052520621009690

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 4
Contour maps of deformation electron density δρ(r) in the plane of the labelled atoms of the isocyanurate moiety calculated for UMM (a), UMM-GC (b), KRMM (c), KRMM-GC (d), final MM after the transfer procedure (e) and theoretical MM (f). Blue, green and red colours correspond to positive, zero and negative function values, respectively; the contour step is equal to 0.1 e Å⁻³.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 77| Part 6| December 2021| Pages 871-891

https://doi.org/10.1107/S2052520621009690

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