Crystal structure and spectroscopic study of bis-tetrapropylammonium hexachlorodicuprate(II), [N(C3H7)4]2Cu2Cl6

Abstract

Single crystals of the bis-tetrapropylammonium hexachlorodicuprate(II), [N(C₃H₇)₄]₂Cu₂Cl₆, were grown by slow evaporation solution technique at room temperature. The compound was characterized by Raman, IR and single crystal X-ray diffraction studies. Crystal data for C₁₂H₂₈Cl₃CuN (M = 356.24 g/mol): triclinic, space group P-1 (no. 2), a = 9.3851(2) Å, b = 9.3844(2) Å, c = 11.8837(3) Å, α = 106.3330(11)°, β = 100.0280(12)°, γ = 113.2830(12)°, V = 872.95(3) Å³, Z = 2, T = 293(2) K, μ(MoK_α) = 1.693 mm^-1, D_calc = 1.355 g/mm³, 8056 reflections measured (6.64 ≤ 2Θ ≤ 62.02), 5526 unique (R_int = 0.0303) which were used in all calculations. The final R₁ was 0.0427 (>2σ(I)) and wR₂ was 0.1312 (all data). The atomic arrangement can be described by alternating organic and inorganic layers parallel to the (101) plan, made up of tetrapropylammonium groups and Cu₂Cl₆ dimers, respectively. In crystal structure, the inorganic layers, built up by Cu₂Cl₆ dimers, are connected to the organic ones through hydrogen bonding C-H…Cl and Van der Waals interaction in order to build cation-anion-cation cohesion. These interactions cause to the formation of a three-dimensional supramolecular architecture.