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 [C8H12N]3BiCl(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 Pna2(1) of the orthorhombic system with crystallographic parameters a = 25.5620(2), b = 16.7170(5), c = 7.8840(4) angstrom, v = 3369.0(2) angstrom(3) and Z = 4. Its structure consists of discrete [BiCl6](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 center dot center dot center dot 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 C-13 and N-15 CP-MAS NMR spectra are in agreement with the X-ray structure. The optical properties of [C8H12N](3)BiCl6 were investigated by UV-Vis and luminescence spectroscopy. The differential scanning calorimetry (DSC) revealed that the title compound is stable up to 210 degrees C. (C) 2016 Elsevier B.V. All rights reserved.