Crystal structure of the dichlorobis(1-allyltetrazole-N4)copper(II) complex [Cu(1-CH2=CHCH2−N4CH)2Cl4/2]∞∞

Abstract

The crystal structure of the dichlorobis(1-allyltetrazole-N4)copper(II) complex was determined by X-ray diffraction analysis. The crystals are monoclinic, a=14.233(3), b=6.755(1), c=7.273(1) A, β=104.63(3)°, Vcell=676.6(2), A3, space group P21/c, Z=4, dcalc=1.741g/cm3, dmsd=1.69 g/cm3, CAD-4, λMoKα radiation, RF=0.0377 for 520 Fhkl>4σ(Fhkl) and 0.0560 for all 872 independent reflections. The structure is layered; the coordination polyhedron of copper is a square bipyramid, in which the equatorial positions are occupied by two chlorine atoms (Cu−Cl 2.27(2)–2.31(2) A) and two N4 atoms of planar tetrazole ligands, whereas the axial positions are occupied by two chlorine atoms of the neighboring molecules of the complex (Cu−Cl 2.97(2)–3.01(2) A). The sublattice of chlorine atoms is disordered in such a way that the [CuCl4/2]∞∞ layer is a superposition of two variants with weights 61(3) and 39(3)% and with similar geometrical characteristics: the equatorial chlorine atoms in variant A are replaced by the axial atoms in variant B and vice versa. The tetrazole ligand has the same position in both variants. In general, the crystal is a polytype with random alternation of A and B type blocks. It is shown that the compound is isostructural to the complex with 1-ethyltetrazole [Cu(ettz)2Cl2], in which only variant B is realized.