X-Ray crystal structure of [(1SR,4RS,7RS,8SR,11RS,14RS)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetra-azacyclotetradecane]thiocyanatocopper(II) perchlorate dihydrate

Abstract

The crystal structure of [CuL(SCN)]ClO₄·2H₂O (L = C-rac-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetra-azacyclotetradecane) has been determined by X-ray crystallography: space group P2₁/n, a= 8.01 6(3), b= 30.109(8), c= 10.865(2)Å, β= 104.93(2)°, Z= 4, and R= 0.084 for 3 751 observed reflections [I 2.5σ(I)]. The co-ordination about Cu^II is a distorted square pyramid with the macrocycie equatorial and the sulphur atom of the thiocyanato group axial. The four NH groups are on the same side of the CuN₄ plane and are close to the S-bonded thiocyanato group. The two six-membered chelate rings exhibit a stable chair form and the two five-membered rings an unstable twist form. Intermolecular hydrogen bonds play an important role.