Aspherical scattering factors for SHELXL – model, implementation and application

Lübben, J.; Wandtke, C.M.; Hübschle, C.B.; Ruf, M.; Sheldrick, G.M.; Dittrich, B.

doi:10.1107/S2053273318013840

Acta Crystallographica Section A
Acta Crystallographica
Section A FOUNDATIONS AND ADVANCES

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Figure 5
Left: (E)-1-[4-(hexyloxy)phenyl]-3-(2-hydroxy-phenyl)prop-2-en-1-one (hb6948) residual IAM density at ISO level 0.08 e Å⁻³. Center: BODD deformation density added to the IAM. Right: remaining residual density after adding the BODD deformations. IAM $[\Delta\rho_{\max}]$ / $[\Delta\rho_{\min}]$ = 0.22/−0.27; BODD $[\Delta\rho_{\max}]$ / $[\Delta\rho_{\min}]$ = 0.05/−0.05.

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ISSN: 2053-2733

Volume 75| Part 1| January 2019| Pages 50-62

https://doi.org/10.1107/S2053273318013840

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