X-ray constrained wavefunctions based on Hirshfeld atoms. II. Reproducibility of electron densities in crystals of α-oxalic acid dihydrate

Davidson, M.L.; Grabowsky, S.; Jayatilaka, D.

doi:10.1107/S2052520622004103

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

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Figure 1
The change in the electron density of α-oxalic acid dihydrate due to the X-ray constrained fitting procedure. Static electron density difference map between the constrained and the unconstrained Hartree–Fock wavefunctions. Copyright IUCr, from Grimwood & Jayatilaka (2001

). Contours are in increments of 0.1 e Å⁻³, dashed lines are a decrease while solid lines are an increase.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 78| Part 3| June 2022| Pages 397-415

https://doi.org/10.1107/S2052520622004103

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