Title of article :
Co-crystal structure, Hirshfeld surface analysis and DFT studies of 3,4-ethyl­ene­di­oxy­thio­phene solvated bis­­[1,3-bis­­(penta­fluoro­phen­yl)propane-1,3-dionato]copper(II)
Author/Authors :
Habuka, Yusuke Department of Applied Chemistry - Graduate School of Engineering & Science - Shibaura Institute of Technology, Japan , Takeuchi, Emily Ami Department of Applied Chemistry - Graduate School of Engineering & Science - Shibaura Institute of Technology, Japan , Hori, Akiko Department of Applied Chemistry - Graduate School of Engineering & Science - Shibaura Institute of Technology, Japan
Pages :
18
From page :
1
To page :
18
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-ethyl­ene­dioxy­thio­phene (EDOT, C6H6O2S) as a guest mol­ecule to give in a di­chloro­methane solution a unique co-crystal, Cu(L)2·3C6H6O2S. In the crystal, the oxygen of one guest mol­ecule, 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, inter­act weakly with the penta­fluoro­phenyl groups of the complex through arene–perfluoro­arene inter­actions. 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%) inter­actions. The density functional theory (DFT) optimized structure at the ωB97X-D 6–31G* level was compared with the experimentally determined mol­ecular structure in the solid state.
Keywords :
crystal structure , co-crystal , Hirshfeld surface analysis , 3,4-ethyl­ene­dioxy­thio­phene , EDOT
Journal title :
Acta Crystallographica Section E: Crystallographic Communications
Serial Year :
2020
Full Text URL :
Record number :
2623579
Link To Document :
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