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 11
The hydrogen-bonded helix in the crystal structure of wn2272; the hydrogen bonds of a single helix are drawn as black dashed lines. (a) Experimental structure, (b) minimized in the experimental space group C222₁, Z′ = 1 and (c) minimized in P2₁2₁2₁, Z′ = 2. In the experimental space group, a twofold axis prevents the O—H hydrogen atoms from forming reasonable hydrogen-bond geometries, whereas in P2₁2₁2₁, Z′ = 2 perfect helices can be formed.

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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