Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments

Kamiński, R.; Domagała, S.; Jarzembska, K.N.; Hoser, A.A.; Sanjuan-Szklarz, W.F.; Gutmann, M.J.; Makal, A.; Malińska, M.; Bąk, J.M.; Wozńiak, K.

doi:10.1107/S2053273313028313

Acta Crystallographica Section A
Acta Crystallographica
Section A FOUNDATIONS AND ADVANCES

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Figure 4
Two-dimensional maps of (a) mean static deformation density distribution ( $[\varrho _{{\rm def}}^{\min\!/\!\max}]$ = −0.39/+1.10 e Å⁻³) and (b) its computed standard deviation ( $[s_{\varrho _{{\rm def}}}^{\max}]$ = 1.73 e Å⁻³) [C1—O2—C1_{(1−x, 1−y, 1−z)} plane; contours at 0.05 e Å⁻³, blue lines – positive values, red – negative]. The largest maxima in the standard deviation map are located at the nuclei positions.

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ISSN: 2053-2733

Volume 70| Part 1| December 2014| Pages 72-91

doi:10.1107/S2053273313028313

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