Crystal structure of the copper(II) chloride complex with 3,5Dimethyil-4-Amino-l,2,4-Triazole and water

Abstract

The crystal structure of the copper(II) chloride complex with 3,5-dimethyl-4-amino-1,2,4-triazole has been determined by XRD. The crystal is cubic, a = 17.754(4) a, Vcell = 5596(1) a3, space group Pa3, Z = 8, dcalc = 1.842 g/cm3, C12H28Cl6Cu3N12O2, Syntex P21, λCuKa, 3277 Ihkl measured, including 936 independent nonextinct Ihkl > 0 (Rint = 0.0557), an absorption correction applied using crystal habit data (Μ = 82.4 cm1), R(F) = 0.0711, R(wF2) = 0.1899 for 831 Fhkl > 4Σ(F). The copper atoms are linked by three bridging bidentate ligands into a regular triangle; the ligands are coordinated by the N1 and N2 atoms of the triazole cycle and by the Μ3-bridging oxygen atom. The coordination polyhedron of copper is a heavily distorted octahedron (2N, O, Cl) + Cl+O. The chemical formula of the compound is discussed. An unambiguous choice between the formulas (H3O)[(Μ3-OH)(Μ,η2-L)3Cu3Cl6] and [(Μ3-OH)(Μ,η2-L)2(Μ2, η2-LH)Cu3Cl6]·H2O is impossible, since the hydrogen atoms were not localized experimentally.