Crystal and Molecular Structure of μ-Imidazolato-bis{[tris(2-methylthioethyl)amine]copper(II)}perchlorate

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Abstract
The structure of the title complex, [Cu2(NS2-Me)2im](ClO4)3, has been determined by the single-crystal X-ray diffraction method, where NS3-Me is tris(2-methylthioethyl)amine and im is imidazolate anion. The complex crystallizes in the monoclinic space group P21/a with a unit cell with the dimensions of a=13.114(3), b=28.045(6), c=10.481(2) Å, β=98.70(2)°, V=3810.2(13) Å3, and Z=4. The structure was solved by the heavy atom method. The residual R value was 0.0594 for 4431 independent reflections. The coordination geometries of the two copper atoms are different from each other; the Cu(1) is in a trigonal bipyramidal geometry with three sulfur atoms in the equatorial plane and two nitrogen atoms in the axial positions, while the coordination geometry of the Cu(2) can be best described as an intermediate between a trigonal bipyramidal and a square pyramid. The intramolecular Cu(1)···Cu(2) distance is 5.930(2) Å. Temperature-dependent magnetic susceptibility data showed a strong antiferromagnetic exchange interaction with a coupling constant –J=63 cm−1. The Cu(1)–N(1)–C(1) and Cu(2)–N(2)–C(1) angles, which have been considered to be related to the magnitude of the antiferromagnetic exchange interaction, are 132.1(5) and 127.0(6)°, respectively. The magnetism of the complex is discussed in connection with the structural data.

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