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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)A, β= 104.93(2)°, Z= 4, and R= 0.084 for 3 751 observed reflections [I 2.5σ(I)]. The co-ordination about CuII 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.
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