Citation: YAN Juan-Zhi, LU Li-Ping, SU Feng, ZHU Miao-Li. Synthesis and Structure of a Ladder-like Co-crystal Cu^ⅠCl with 3,5-Dipropyl-4-amino-1,2,4-triazole[J]. Chinese Journal of Structural Chemistry, ;2015, 34(3): 401-407. doi: 10.14102/j.cnki.0254-5861.2011-0495 shu

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

a.
a. Institute of Molecular Science, Shanxi University, Taiyuan 030006, China;
b.
b. Taiyuan University, Taiyuan 030001, China

Received Date: 5 September 2014
Available Online: 17 November 2014
Fund Project: Supported by the National Natural Science Foundation of China (Nos. 21171109 & 21271121) (Nos. 21171109 & 21271121) SRFDP (Nos. 20111401110002 & 20121401110005) (Nos. 20111401110002 & 20121401110005)

Redox reaction of a mixture of CuCl₂·2H₂O, H₃PO₃ and dpatrz (3,5-dipropyl-4-amino-1,2,4-triazole) at room temperature yields one new compound, [Cu(Ⅰ)(μ₂-dpatrz)₂Cu(Ⅰ)Cl₂], with two independent cis-and trans-propyl side chain molecules. Compound 1 crystallizes in monoclinic, space group P2₁/c with a=7.474(1), b=17.807(1), c=18.851(1)Å, β=108.32(1)°, V=2381.7(2)Å³, Z=4, C₁₆H₃₂Cl₂Cu₂N₈, M_r=534.48, D_c=1.491 g·cm^-3, μ=2.03 mm^-1, F(000)=1104, GOOF=1.050, the final R=0.0445 and wR=0.1162 for 3162 observed reflections (I>2σ(I)). 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…Cl hydrogen bonds, chains with graph-set C(7) and rings R₂²(14) and C-H…π interactions into stair-step chains (Tapes A and B) running parallel to the [01-1] direction. The N-H…Cl hydrogen bonds result in chain and cyclic structures with graph-sets C₂²(17) and R₄³(18) linking tapes A and B to form two-dimensional networks along the [031] direction. Packing of crystal 1 is stabilized by rings R₄³(18) and weak C-H…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.
- copper(Ⅰ)-halide complex,
- 1,2,4-triazole,
- isomer,
- ladder-like assembly,
- luminescence
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