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 9
Difference in electron density due to the XCW fitting procedure simultaneously on all the Kamiński et el. (2014

) data sets (except oxa2). Units are in e Å⁻³. (a) At λ = λ_min = 0.28, the smallest value of λ_pen across all refinements except oxa2. (b) At λ = λ_TIH6 = 0.24, (c) at λ = λ_pow = 1, and (d) at λ = λ_pen = 1.16.

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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