Structure of (2,4-dihydroxybenzaldehyde S-methylisothiosemicarbazonato)isothiocyanato copper(II)-dihydrate

Nikola Galešić, Rudolf Trojko, Vukadin M. Leovac and Erika Z. Ivegeš


(2,4-Dihydroxybenzaldehyde S-methylisothiosemicarbazonato)isothiocyanato copper(II)-dihydrate, [Cu(C9H10N3O2S)(NCS)] · 2H2O, crystallizes in the trigonal space group R[unk] (No. 148) with unit cell parameters a = 23.487(7) Å, c = 15.274(6) Å, V = 7297(4) Å3, Mr = 381.916, Z = 18, Dx = 1.564, Dm = 1.57 g cm−3, λ(Cu) = 1.5418 Å, μ = 44.34 cm−1, F(000) = 3510, T = 293 K. The structure was solved by Patterson and Fourier methods and refined to R = 0.047 for 1321 observed reflections. The primary Cu coordination environment is a tetrahedrally distorted square determined by the O, N(1) and N(4) atoms from the tridentate ligand and the N atom of the NCS group with the corresponding bond lengths of 1.919(5), 1.939(5), 1.938(7) and 1.931(6) Å, respectively. This Cu coordination could be extended to a pseudo-square pyramid by including in the apical position a remote S atom from another NCS group of an adjacent complex molecule at a distance of 3.267(4) Å from the Cu atom. Two crystal water molecules per complex molecule are actually distributed between three crystallographically different statistically occupied sites.

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Zeitschrift für Kristallographie – Crystalline Materials offers a place for researchers to present results of their crystallographic studies. The journal includes theoretical as well as experimental research. It publishes Original Papers, Letters and Review Articles in manifold areas of crystallography.