Synthesis and structural characterization of a new 1D polymeric energetic complex [Hg(DAT)Cl₂]_n (DAT = 1,5-diaminotetrazole)

A new energetic complex [Hg(DAT)Cl₂]_n was synthesized by the reaction of 1,5-diaminotetrazole with mercury bichloride and characterized by elemental analysis, IR spectroscopy and X-ray single-crystal diffraction. The crystal belongs to the monoclinic system with P2₁/c space group, and a = 4.0342(3), b = 17.7999(12), c = 10.0127(7) Å, β = 91.558(1)°, V = 718.73(9) ų, Z = 4, CH ₄Cl₂HgN₆, M_r = 371.59, D_c = 3.434 g·cm^-3, F(000) = 664, S = 1.037, the final R = 0.0223 and wR = 0.0642 for 1646 observed reflections with I > 2σ(I). The central Hg is coordinated by one N atom from 1,5-diaminotetrazole and one mono-dentate terminal chloride and two bi-dentate bridging chloride ligands. Adjacent Hg cations were connected by the bi-dentate Cl to form a 1D zigzag supramolecular chain along the a-axis.