Citation:
YAN Juan-Zhi, LU Li-Ping, SU Feng, ZHU Miao-Li. Synthesis and Structure of a Ladder-like Co-crystal CuⅠCl 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
Synthesis and Structure of a Ladder-like Co-crystal CuⅠCl with 3,5-Dipropyl-4-amino-1,2,4-triazole
摘要:
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, Mr=534.48, Dc=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.
English
Synthesis and Structure of a Ladder-like Co-crystal CuⅠCl with 3,5-Dipropyl-4-amino-1,2,4-triazole
Abstract:
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, Mr=534.48, Dc=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.
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Key words:
- copper(Ⅰ)-halide complex
- / 1,2,4-triazole
- / isomer
- / ladder-like assembly
- / luminescence
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