Syntheses, crystal structure and theoretical investigation of novel heteroleptic complexes of nickel(II) with N-R-sulfonyldithiocarbimate and phosphine ligands

► Four [Ni(X-PhSO2NCS2)(dppe)] (X = H, Cl, Br, I) (1-4) complexes were obtained. ► Additionally, the [Ni(I-PhSO2NCS2)(PPh3)2] (5) complex was synthesized. ► The structures of the five complexes were determined by X-ray diffraction. ► Quantum chemical calculations are in accord with the spectroscopic and X-ray data. ► Rare C-H···Ni intramolecular preagostic interactions were observed in complexes 1-5.