期刊论文

中文

计算机与应用化学

1001-4160

2009

26

4

504-506

10.3969/j.issn.1001-4160.2009.04.028

衡阳市科技局一般资助（2008KG35）项目； 湖南省重点建设学科和湖南省教育厅重点资助（06A009）项目；

本校为第一机构

铜(Ⅱ)盐与吡啶-4-甲酸水溶液合成标题配合物,并经元素分析、IR和X-射线衍射表征,该配合物晶体属三斜晶系,空间群P-1,晶胞参数:α=0.6310(3)nm,b=0.6906(3)nm,c=0.9234(6)nm,α=96.312(19)°,β=105.26(2)°,γ=113.353(14)°,V=0.3458(3)nm~3,Z=1,Dc=1.824g/cm~3,μ(MoKα)=1.627mm~(-1),F(000)=195,and R=0.0360,wR_2=0.1051[对I>2σ(I)的衍射]和R_1=0.0361,wR_2=0.1051(对所有的衍射).共收集1803个数据,其中独立衍射点1226个,可观察衍射[I>2σ-(I)]点1223个用于结构精修.中心Cu原子关于配基原子形成变形八面锥,分子间通过氢键作用形成三维网络结构.利用量子化学G98W程序,在Lanl2dz基组对配合...

The title coordinated complex, [ Cu（C6H4NO2 ）2（H2O）4], consists of Cu atoms coordinated to two trans pyridylcarboxylate ligands, coordinated through the N atoms, and four water ligands. The molecular and crystal structure was determined by single-crystal X-ray diffraction. The results indicate that the complex crystal is triclinic with space group P-1 and unit cell parameters：α=0.6310（3）nm,b=0.6906（3）nm,c=0.9234（6）nm,α=96.312（19）°,β=105.26（2）°,γ=113.353（14）°,V=0.3458（3）nm^3,Z=1,Dc=1.824g/cm^3,μ（MoKα）=1.627mm^-1,F（...