From atoms to a data bank: optimizing transferability of electron-density symmetry

Rybicka, P.M.; Kulik, M.; Ignat'ev, V.; Dominiak, P.M.

doi:10.1107/S2053273326004651

Acta Crystallographica Section A
Acta Crystallographica
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Figure 4
Changes in parameters obtained for ref-NSC and ref-SC: (a) $[\Delta {R_f}]$ (%) for all 2512 model molecules, (b) $[\Delta {P_{\rm val}}]$ , $[\Delta \kappa]$ or $[\Delta {\kappa '}]$ for atom types where the absolute change of at least one of the parameters exceeded the acceptable ssd thresholds used in MATTS, (c) $[\Delta {P_{lm}}]$ for all 472512 individual LCS orientations of 9844 atoms in the 4n-C subgroup. Differences were calculated as $[\Delta X = X_{{\rm ref}{\hbox{-}} {\rm NSC}} - X_{{\rm ref} {\hbox{-}} {\rm SC}}]$ , where X = $[{R_f},{P_{\rm val}},\kappa, \kappa ']$ or P_lm.

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ISSN: 2053-2733

Volume 82| Part 4| July 2026|

https://doi.org/10.1107/S2053273326004651

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