Co-crystal structure, Hirshfeld surface analysis and DFT studies of 3,4-ethyl-ene-dioxy-thio-phene solvated bis-[1,3-bis-(penta-fluoro-phen-yl)propane-1,3-dionato]copper(II).
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ABSTRACT: The title complex, Cu(L)2 or [Cu(C15HF10O2)2], comprised of one copper ion and two fully fluorinated ligands (L -), was crystallized with 3,4-ethyl-ene-dioxy-thio-phene (EDOT, C6H6O2S) as a guest mol-ecule to give in a di-chloro-methane solution a unique co-crystal, Cu(L)2·3C6H6O2S. In the crystal, the oxygen of one guest mol-ecule, EDOT-1, is coordinated to the metal to give an alternate linear arrangement, and the π-planes of the others, EDOT-2 and EDOT-3, inter-act weakly with the penta-fluoro-phenyl groups of the complex through arene-perfluoro-arene inter-actions. Head-to-tail columnar and head-to-head dimeric arrangements are observed for EDOT-2 and EDOT-3, respectively, in the crystal. The Hirshfeld surface analysis indicated that the most important contributions for the crystal packing are from the F⋯F (20.4%), F⋯H/H⋯F (24.5%) and F⋯C/C⋯F (9.6%) inter-actions. The density functional theory (DFT) optimized structure at the ωB97X-D 6-31G* level was compared with the experimentally determined mol-ecular structure in the solid state.
SUBMITTER: Habuka Y
PROVIDER: S-EPMC7273995 | biostudies-literature |
REPOSITORIES: biostudies-literature
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