Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations

van de Streek, J.; Neumann, M.A.

doi:10.1107/S0108768110031873

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

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Figure 9
A `novel' heterocyclic ring. (a) and (b) the crystal structure of a `novel' heterocyclic ring with misassigned elements. The published crystal structure is shown on the left, the minimized structure is shown on the right. (c) and (d) the crystal structure of common borax. The experimental crystal structure is shown on the left, the minimized structure (including optimization of the unit cell) is shown on the right. The incorrect element assignments in the structure in the top row clearly do not correspond to a stable minimum according to the d-DFT method, whereas the correct structure is reproduced perfectly. Na and B atoms are shown in purple and in pink, respectively.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 66| Part 5| October 2010| Pages 544-558

https://doi.org/10.1107/S0108768110031873

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