Crystal structure, spectroscopic and biological study of a new inorganic organic hybrid compound [Cd4Cl12(H2O)2]n (C10N4H28)n

A new organic-inorganic hybrid compound (Cd4Cl12(H2O)(2)](n) (C10N4H28)(n) has prepared with [1,4-Bis(3-aminopropyl)piperazine = C10N4H28] and it was characterized by single crystal X-ray diffraction, spectroscopy measurement, DTA-TG measurement, photoluminescence properties, and biological analysis. It crystallizes in the monoclinic system with the space group of P2(1)/n with the following unit cell parameters: a = 9.5808(17), b = 9.8438(18), c = 16.050(3) angstrom, beta = 93.142(6)degrees, V = 1511.4(5) and Z = 2. The atomic arrangement can be described as an infinite one-dimensional coordination polymeric double-chain running along the crystallographic b-axis, those chains are interconnected by water molecules via O-H center dot center dot center dot Cl hydrogen bonds to form layers parallel to (101) plane, between those layer interconnected the organic cations to performed an infinities three dimensional network. The Hirshfeld surfaces and fingerprint plots are used for decoding of the nature and proportion of contacts in the crystal packing. The vibrational properties were investigated experimentally by means of IR spectroscopy and theoretically by DFT calculations on the organic cation. Also the optical absorption and photoluminescence properties of the compound were achieved at room temperature in the solid state. The bioassay results showed that the structure exhibits significant antibacterial activity. Finally, thermogravimetric analysis shows that this compound is stable until 250 degrees C.