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)

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.