Crystal and molecular structure of a cubane type tetrameric copper(II) chloride-thiodiethanol complex

Abstract

The crystal molacular structure of tetrameric copper(II) chloride-thiodiethanol, [CuClOC 2H 4SC 2H 4OH] 4 was determined from the three-dimensional X-ray diffraction studies and was refined by least squares methods to R = 0.057 for 1837 reflections. The compound is monoclinic, space group C2/c, the unit cell parameters being a = 20.836(3), b = 9.963 (2), c = 17.793(3) Å, β = 122.57(2)°, V = 3112.8 Å 3, Z = 4 tetramers per cell. Within the single CuClOC 2H 4SC 2H 4OH unit, the copper atom is bonded to the S and O atoms of the ligand, and to the chlorine atom. The average CuS, CuCl, CuO(alkoxide) and CuOH distance are 2.336, 2.280, 1.980 and 2.506 Å, respectively. The alkoxide oxygen atom in each units is further bonded to two other copper atoms at distance (av.) of 1.945 and 2.440 Å, resulting in a cubane type tetramer with C 2 symmetry. the geometry around each copper in the tetramer is distorted octahedral, the long bonds being trans to each other. The cu…Cu distances within the tetramer are between 3.158 and 3.364 Å.