Synthesis and Structure of a Ladder-like Co-crystal CuICl with 3,5-Dipropyl-4-amino-1,2,4-triazole

Redox reaction of a mixture of CuCl2 center dot 2H(2)O, H3PO3 and dpatrz (3,5-dipropyl-4-amino-1,2,4-triazole) at room temperature yields one new compound, [Cu(l)(mu(2)-dpatrz)(2)Cu(l)Cl-2], with two independent cis- and trans-propyl side chain molecules. Compound 1 crystallizes in monoclinic, space group P2(1)/c with a = 7.474(1), b = 17.807(1), c = 18.851(1) angstrom, beta = 108.32(1)degrees, V = 2381.7(2) angstrom(3), Z = 4, C16H32Cl2Cu2N8, M-r = 534.48, D-c = 1.491 g.cm(-3), mu = 2.03 mm(-1), F(000) = 1104, GOOF = 1.050, the final R = 0.0445 and wR = 0.1162 for 3162 observed reflections (I > 2 sigma(1)). Compound 1 shows discrete dimeric structures (A and B) containing inversion centers and the Cu(I) ions are coordinated in triangle geometries. The isomers are connected by N-H center dot center dot center dot Cl hydrogen bonds, chains with graph-set C(7) and rings R-2(2)(14) and C-H center dot center dot center dot pi interactions into stair-step chains (Tapes A and B) running parallel to the [01-1] direction. The N-H center dot center dot center dot Cl hydrogen bonds result in chain and cyclic structures with graph-sets C-2(2)(17) and R-4(3)(18) linking tapes A and B to form two-dimensional networks along the [031] direction. Packing of crystal 1 is stabilized by rings R-4(3)(18) and weak C-H center dot center dot center dot Cl hydrogen bonds parallel to the [01-2] direction. Bond valence sum (BVS) and UV-Vis absorption spectra support the existence of Cu(I) ions. Compound 1 exhibits extensive green blue phosphorescence in the solid state at room temperature.