A new Organic–Inorganic hybrid compound (NH3(CH2)2C6H5)2[SnCl6]: Crystal structure, characterization, Hirshfeld surface analysis, DFT calculation, vibrational properties and biological evaluation

Abstract

In this study, the crystal structure of a new phase of organic–inorganic hybrid (NH3(CH2)2C6H5)2[SnCl6] was resolved at room temperature (monoclinic system), space group (P21/c), with unit cell parameters (a ​= ​7.345(5) Å, b ​= ​25.667(5) Å, c ​= ​11.971(5) Å), β ​= ​90.106(5)°, volume ​= ​2256.8 (19) Å3 and Z ​= ​4). The asymmetric unit cell consisted of a combination of [SnCl6]2– and two organic ​+ ​NH3C2H4C6H5 cations. The crystal structure comprised alternating organic and inorganic layers stacked along the b-axis. The isolated octahedra formed a zero-dimensional anionic network. The crystal structure was stabilized by hydrogen bonding. Powder X-ray diffraction confirmed the phase purity. Hirshfeld surface and fingerprint plots elucidated the contribution of the H⋅⋅⋅Cl and H⋅⋅⋅H intermolecular interactions. DFT calculations confirmed the assignment of the Raman bands. Vibrational absorption bands were identified by micro-Raman spectroscopy. The antibacterial performance was investigated. Notably, this new compound was active against all of the tested bacteria.