[Cu(dmbzpymt)]_6·2CHCl_3的合成与晶体结构(dmbzpymtH=4,6-二甲基-5-苄基-2-嘧啶硫醇)

Synthesis and crystal structure of[Cu(dmbzpymt)]_6·2CHCl_3(dmbzpymtH = 5-benzyl-4,6-dimethylpyrimidine-2-thione)

4,6-二甲基-5-苄基-2-嘧啶硫醇(dmbzpymtH)与CuI和NaOH反应得到化合物[Cu(dmbzpymt)]6.2CHCl3(1.2CHCl3),该化合物通过元素分析、红外光谱等表征.X射线衍射法测得该晶体属于三斜晶系,空间群为P墿,晶胞参数:a=1.531 4(3)nm,b=1.542 9(3)nm,c=1.970 6(4)nm,α=108.401(4)°,β=91.540(3)°,γ=104.076(4)°,V=4.258 0(14)nm3,C80H72Cl6Cu6N12S6,Mr=1 987.80,Dc=1.550 g/cm3,Z=2,F(000)=2 016,R1=0.103 9,wR2=0.192 5,S=1.069.六个铜原子通过六个dmbzpymt桥联,形成一个Cu6S6结构.Cu-N,Cu-S平均键长分别为0.203 5 nm,0.224 8 nm.

In the presence of NaOH,reaction of CuI with dmbzpymtH resulted in the formation of the title compound [Cu（dmbzpymt）]6·2CHCl3（1·2CHCl3）,which was structurally characterized by elemental analysis,IR,and single-crystal X-ray diffraction analysis.1·2CHCl3 belongs to the triclinic system with space group Pī and a = 1.531 4（3） nm,b = 1.542 9（3） nm,c = 1.970 6（4） nm,α = 108.401（4）°,β = 91.540（3）°,γ = 104.076（4）°,V= 4.258 0（14） nm3,C80H72Cl6Cu6N12S6,Mr = 1987.80,Dc = 1.550 g/cm3,Z = 2,F（000） = 2016,R1 = 0.1039,wR2 = 0.1925,S = 1.069.In 1·2CHCl3,six copper（I） atoms are held together by six bzdmpymt ligands through N and S atoms to form Cu6S6 structure.The Cu-N and Cu-S distance are 0.203 5 nm,0.224 8 nm,respectively.