Crystal and molecular structure of bis(N-(diethylcarbamothioyl)cyclohexane carboxamido)copper(II) complex

Abstract

Herein, we describe the synthesis and characterization of bis(N-(diethylcarbamothioyl)cyclohexane carboxamido)copper(II) complex, cis-[Cu(L-κ²S,O)₂], has been prepared by the reaction of N-(diethyl carbamothioyl)cyclohexanecarboxamide ligand with copper(II) acetate. The green colored crystals of the complex were obtained by slow evaporation of their dichloromethane:ethanol solution (2:1, v:v). The crystal structure of cis-[Cu(L-κ²S,O)₂] was obtained by single-crystal X-ray diffraction. The crystal structure reveals an monoclinic C2 (no. 5) space group with cell parameters a = 14.848(3) Å, b = 10.543(2) Å, c = 10.511(2) Å, β = 123.84(3)°, V = 1366.7(7) Å³, Z = 2, T = 153(2) K, μ(MoKα) = 0.979 mm^-1, Dcalc = 1.327 g/cm³, 4979 reflections measured (6.6° ≤ 2Θ ≤ 50.68°), 2243 unique (R_int = 0.0223, R_sigma = 0.0444) which were used in all calculations. The final R₁ was 0.0225 (>2sigma(I)) and wR₂ was 0.0490 (all data). The angular structural index parameter, τ₄, is equal to 0.40, which confirms the distorted square planar geometry for the title compound. The puckering parameters (q₂ = 0.015(3) Å, q₃ = 0.576(3) Å, Q_T = 0.577(3) Å, θ = 1.6(3)° and φ = 20(11)°) of the title complex show that the cyclohexane ring adopts a chair conformation. The two ethyl groups of the diethyl amine group have anti-orientation with respect to one another. The crystal packing shows the molecules stacked in parallel sheets along [010], accompanied by C3-H3A···O1ⁱ (ⁱ -x, +y, 1-z) intermolecular contact.