Crystal structure, Hirshfeld surface and spectroscopic studies of the noncentrosymmetric Bi(III) halide complex: [C8H12N]3BiCl6.

A new organic–inorganic hybrid material with the formula [C 8 H 12 N] 3 BiCl 6 has been synthesized and characterized by spectroscopic techniques and single crystal X-ray structure determination. This compound crystallizes in the non-centrosymmetric space group Pna 2 1 of the orthorhombic system with crystallographic parameters a = 25.5620(2), b = 16.7170(5), c = 7.8840(4) Å, V = 3369.0(2) Å 3 and Z = 4. Its structure consists of discrete [BiCl 6 ] 3− anions, showing the distorted octahedral geometry, surrounded by three crystallographically independent 2-phenylethylammonium cations. The crystal packing is governed by the formation of a number of N–H⋯Cl hydrogen bonds arranged in a three-dimensional network. Crystal structure analysis supported with the Hirshfeld surface and fingerprint plots enabled the identification of the significant intermolecular interactions. The 13 C and 15 N CP-MAS NMR spectra are in agreement with the X-ray structure. The optical properties of [C 8 H 12 N] 3 BiCl 6 were investigated by UV–Vis and luminescence spectroscopy. The differential scanning calorimetry (DSC) revealed that the title compound is stable up to 210 °C. [ABSTRACT FROM AUTHOR]