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) 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)center dot 3C(6)H(6)O(2)S. In the crystal, the oxygen of one guest molecule, EDOT-1, is coordinated to the metal to give an alternate linear arrangement, and the pi-planes of the others, EDOT-2 and EDOT-3, interact weakly with the pentafluorophenyl groups of the complex through areneperfluoroarene 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 center dot center dot center dot F (20.4%), F center dot center dot center dot H/H center dot center dot center dot F (24.5%) and F center dot center dot center dot C/C center dot center dot center dot F (9.6%) interactions. The density functional theory (DFT) optimized structure at the omega B97X-D 6-31G* level was compared with the experimentally determined molecular structure in the solid state.