The tetrachlorocupratmanganate dehydrate (NH 4 ) 2 Mn 0.17 Cu 0.83 Cl 4 ⋅2H 2 O has been prepared and characterized using various physicochemical techniques including Fourier transform infrared and Raman spectroscopies, differential scanning calorimetry and dielectric and magnetic measurements. A preliminary single-crystal X-ray diffraction structural analysis reveals that the title compound belongs to the tetragonal system with P4 (2) /mnm space group.The unit cell dimensions are: a = b = 7.5817(2), c = 7.9312(2) Å, with Z = 2. Its crystal structure was determined and refined down to R = 2%. The structure of this compound consists of discrete [Cu/MnCl 4 ⋅2H 2 O] 2− octahedra interleaved with alkali cations. The cohesion and stabilization of the structure are provided by hydrogen bond interactions (N─H…Cl and O─H…Cl) between [NH 4 ] + cation and [Cu/MnCl 4 ⋅2H 2 O] 2− anion. Hirshfeld surface analysis has been performed to explore the behaviour of these weak interactions. Dielectric measurements confirm the transition temperatures determined using differential scanning calorimetry. The temperature dependence of the magnetic susceptibility was measured in the temperature range 10-300 K at various magnetic field intensities. Magnetic measurements reveal the occurrence of weak ferromagnetic behaviour at low temperature (T c = 12 K). The ferromagnetic ordering is further confirmed by the presence of hysteresis loops.
A novel inorganic-organic hybrid material (C3H8N6)(SeO4) is synthesized by slow evaporation and its crystal structure is determined by single crystal X-ray diffraction. The 2,4,6-triamino-1,3,5-triazin-1-ium selenate compound crystallizes in the monoclinic system with the C2/c space group and the following cell parameters: a = 18.854(3) Å, b = 8.755(12) Å, c = 13.067(18) Å, and β = 129.344(4)°. The structure is characterized by the Hirshfeld surface analysis, solid state 13C NMR, qualitative EDXS analysis, thermal analysis, and vibrational spectroscopy at room temperature. These tests unveil not only the occurrence and independence of anionic and cationic groups, but also the importance of hydrogen bonds. In addition, theoretical calculations based on the DFT/B3LYP/LanL2DZ method and the time-dependent density functional theory are performed in order to gain more information and help in the examination of overall properties of the title compound.
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