Generation of crystal structures using known crystal structures as analogues

Cole, J.C.; Groom, C.R.; Read, M.G.; Giangreco, I.; McCabe, P.; Reilly, A.M.; Shields, G.P.

doi:10.1107/S2052520616006533

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 11
(a) A comparison of the relative packing within the respective unit cells of structures CERNIW and MEHJAL. (b) A comparison of similar energetic clusters in CERNIW and MEHJAL as predicted by the Unimol force field as implemented in Mercury (Macrae et al., 2006

). The dashed lines show the pairwise Unimol interaction energies (kJ mol⁻¹).

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 72| Part 4| August 2016| Pages 530-541

doi:10.1107/S2052520616006533

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