Structure of bis(thiocyanato-N)bis(thiosemicarbazide-N1,S)nickel(II): a redetermination

Abstract

[Ni(NCS)2(CHsN3S)2], Mr = 356.7, monoclinic, P21/c , a = 5-297 (1), b = 7.869 (1), c - 16-078 (2) A,/3 = 91.53 (1) °, V-= 669.9 A 3, Z= 2, Om = 176, Dx = 1771 g cm -3, A(Mo Ka) = 0-71069 ]k, /.~ = 199 cm-l, F(000) = 364, T = 295 K, final R = 0.026 for 1576 significant [F > 10g(F)] reflections. The complex lies on a crystallographic centre of symmetry. The Ni atom is octahedrally coordinated by two thiocyanates (through N atoms) and by two thiosemicarbazide molecules (through hydrazinic N and S atoms). The crystal structure is stabilized by N--H...S hydrogen bonds. Early work on this structure [Garaj & Dunaj-Jurco (1968). Chem. Commun. p. 518] used photographic data and was refined to R = 0-13 for 512 reflections.