Characterization, Hirshfeld surface analysis andvibrational properties of 2,6-diaminopurinium chloride tetrachloroantimonates(III) monohydrate (C5H8N6)[SbCl4]Cl•H2O

The new organic-inorganic hybrid material (C5H8N6)[SbCl4]Cl center dot H2O was elaborated by assembling halogenoantimonates (III) as building units and 2,6-diaminopurinium organic cations. The title compound is crystallized in the centrosymmetricmonoclinic system with P2(1)/c space group and four formula units cell (Z = 4). The cell dimensions are: a = 8.2761 (4)angstrom, b = 21.218 (5)angstrom; c = 8.829 (5)angstrom, beta = 107.824 (5)degrees, and V = 1476 (13)angstrom(3). The crystal structure can be described as inorganic layers composed of discrete [SbCl4](-) anion and a single chloride Cl- anion, built by infinite chains parallel to the (a c) planes surrounded by water molecules and the 2,6-diaminopurinium cations which carried the positive charge to balance the total charge of this compound. The stability of organic and inorganic parts was ensured by means of hydrogen bonding contacts, such as N-H center dot center dot center dot Cl and O-H center dot center dot center dot Cl, which have an important role in the Zero-dimensional network cohesion. The infrared IR and Raman studies were performed at room temperature charge in the 4000-500 cm(-1) and 100-1800 cm(-1) frequency regions, respectively, which confirms the existence of the organic cations [C5H8N6](2+) and the [SbCl4](-) Cl- anions. The Photoluminescence spectrum exhibits two strong bands of luminescence located at 3.75eV (331 nm) and 2.06eV (581 nm). These bands can be observed even with the naked eye at room temperature, and theyare due to excitonemission. In order to explore the various intermolecular interactions of the 2,6-diaminopurinium cations and the chloride atoms, we performed the Hirshfeld surface and the fingerprint analysis, which provide an indispensable means of studying the solid state behavior of molecules. Published by Elsevier B.V.