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 3
Illustration of the multilevel approach of electron-density symmetry assignment based on P_lm values. An example is given for the mm2 and $[\bar 6m2]$ symmetry within the 3p topological group. The mm2 symmetry can be directly observed in all three LCS types but only for certain LCS orientations where the mutual arrangement of symmetry elements and LCS axes is optimal. The $[\bar 6m2]$ symmetry can be directly observed only in the X (x1,x2) Y x1 LCS type and indirectly in the other two LCS types.

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ISSN: 2053-2733

Volume 82| Part 4| July 2026|

https://doi.org/10.1107/S2053273326004651

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