Thermally induced phase transition and X-ray crystal structure of bis(N,N′-dimethyl-1,2-ethanediamine)di-isothiocyanatonickel (II)

Mukherjee, Alok K. ; Mukherjee, Monika ; Welch, Alan J. ; Ghosh, Ashutosh ; De, Goutam ; Chaudhuri, Nirmalendu Ray (1987) Thermally induced phase transition and X-ray crystal structure of bis(N,N′-dimethyl-1,2-ethanediamine)di-isothiocyanatonickel (II) Journal of the Chemical Society, Dalton Transactions (5). pp. 997-1000. ISSN 0300-9246

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Official URL: http://pubs.rsc.org/en/Content/ArticleLanding/1987...

Related URL: http://dx.doi.org/10.1039/DT9870000997

Abstract

The complex [Ni(MeNHCH2CH2NHMe) 2 (NCS) 2] (1) has been synthesised and characterised by X-ray crystallography. It undergoes an irreversible endothermic phase transition (452.5–468.5 K, ΔH= 13.4 kJ mol–1) to species (2) which reverts to (1) in a humid atmosphere. Complex (1) crystallises in the monoclinic space group C2/c with a = 13.069(2), b = 9.783(3), c = 15.074(4) Å, β= 111.40(2)° and Z = 4. The structure has been solved by Patterson and successive Fourier methods and refined to R = 0.032 for 1 240 independent observed reflections. The co-ordination around the nickel atom, lying on a crystallographic inversion centre, is close to octahedral with the two thiocyanate N atoms in trans position. The chelate rings exist in the δλ conformation. For complex (2), a=b= 8.16(3), c = 7.53(2)Å, α = β = 107.0(2), γ = 73.6(3)°, and Z = 1. Crystallographic and i.r. spectroscopic data suggest a non-centrosymmetric structure for (2) with a qualitative change in the conformation of the complex to δδ or λλ.

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