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Crystal Structure and Spectroscopic Properties of [3, 14-Dimethyl-2, 6, 13, 17-tetraazatricyclo(16.4.0.07,12)docosane] Copper(II) Dithiocyanate Dihydrate

M. A. Subhan, K. S. Ryoo and J. H. Choi

The synthesis, molecular structure, IR and UV-visible spectral properties of [Cu(L1)] (NCS)2·2H2O, where L1 = 3,14-dimethyl-2,6,13,17-tetraazatricyclo(16.4.0.07,12)docosane were reported. The complex crystallized in the triclinic space group P − 1 with one mononuclear formula unit in a cell of dimensions a = 8.594 (2), b = 8.775 (2), c = 9.875 (2) Å, α = 76.456 (7)o, β = 71.215 (5)o and γ = 76.364 (7)o. The copper (II) ion had a distorted square-planar environment with the four N atoms of the macrocyclic ligand in equatorial positions. The macrocyclic ligand adopts the most stable trans-III conformation. The mean Cu-N distance of 2.038 (7) Å was normal, but the elongation of Cu…NCS bond, 3.037 (7) Å may be due to the peudo Jahn-Teller effect and the strong in-plane ligand field. The crystal was stabilized by a threedimensional network of hydrogen bonds among secondary N hydrogens, N atoms of NCS− and O or H atoms of water molecules.