Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)

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

doi:10.1107/S2052520614022902

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

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Figure 7
Overlay for HMBENZ06 (Stride, 2005

) of the experimental structure in $[P\bar 1]$ (red) and the energy-minimized structure (unit cell free) converted to $[R\bar 3]$ (rhombohedral setting) (blue). We conclude that the correct space group is $[R\bar 3]$ . RMSCD = 0.029 Å.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 70| Part 6| December 2014| Pages 1020-1032

doi:10.1107/S2052520614022902

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