Synthesis, crystal structure, spectroscopic study and Hirshfeld surface analysis of [Ni(C6H8N2)3]Cl2.2(H2O) (1)

•[Ni(C6H8N2)3]Cl2.2(H2O) crystals have been grown by the slow evaporation technique.•The crystal structure of the title compound have been study by X–ray diffraction.•The crystal packing is governed by the N–H····Cl, O–H····Cl, N–H····O hydrogen bonds and π···π interactions.•Vibrational study has been carried out to identify the functional groups present in the crystal, the gap energy value confirmed that this compound can be classified as semiconductor. The title compound, [Ni(C6H8N2)3]Cl2.2(H2O), was synthesized by slow evaporation method at room temperature. The structural study by X–ray diffraction indicate that this compound crystallize in the triclinic system, P-1 space group with a = 10.222(2) Å, b = 10.757(2) Å, c = 11.441(3) Å, α=114.30(4)°, β=99.43(3)° and γ=93.01(3)°. The structure is formed by the cation [Ni(C6H8N2)3]2+, tow chloride anions and two molecules water of crystallization. The nickel (II) atom is coordinated to six nitrogen donors from three neutral 2-AMP ligands, adopting a slightly distorted octahedral geometry. The crystal structure is stabilized by strong hydrogen bonds of N–H…Cl, O–H…Cl, C–H…Cl and π–π interactions to obtained three–dimensional network. The newly prepared compound was characterized by XRD, Infrared, UV–Vis spectroscopy and Hirshfeld surface (3D-HS) analysis. Vibrational analysis of the compound was realized by infrared spectroscopy. The optical properties of the crystal were studied using optical absorption UV–visible spectroscopy which confirmed the semiconducting properties by revealing a direct optical band. Hirshfeld Surface projections and Fingerprint plots were elucidated the relative contribution of the H…Cl, C…H, C…C, C…N, H…O intermolecular contacts in the crystal.