正-四丁基铵阳离子的尿素-富马酸根-水分子氢键纽带赝式包合物的晶体结构研究  

CRYSTAL STRUCTURES OF PSEUDO-CHANNEL TYPE INCLUSION COMPOUND BUILT OF UREA AND TETRA-N- BUTYLAMMONIUM FUMARATE HYDRATED

作　　者：马思渝[1] 郑筱燕[1] 李奇[1] 

机构地区：[1]北京师范大学化学系,北京100875

出　　处：《北京师范大学学报（自然科学版）》2001年第6期804-809,共6页Journal of Beijing Normal University(Natural Science)

基　　金：国家自然科学基金资助项目 (2 99730 0 5 )

摘　　要：制备了赝式包合物 [(n C4 H9) 4 N+ ]2 C4 H2 O2 - 4·2CO(NH2 ) 2 ·2H2 O并用X射线单晶衍射法测定了晶体结构 .晶体属单斜晶系 ,P2 1/c空间群 ,a =0 .92 38(6 ) ,b =1 732 3(8) ,c =1 5 336(8)nm ,β =10 4 2 5 (4)° ,V =2 3787(9)nm3 ,Z =2 ,Mr=75 5 13,Dc=1 0 5 4 g·cm- 3 ,μ(MoKα) =0 0 6 6mm- 1,F(0 0 0 ) =84 0 ,对 375 9个 (|F| 2 ≥ 2 0σ|F| 2 )可观测衍射点的最终偏离因子R1=0 0 6 7,Rw=0 0 6 9,S =1 11.晶体中 ,富马酸根两端的羧基分别与一个尿素分子以一对氢键相连接 ,形成一个 [富马酸根 (尿素 ) 2 ]三聚体 .这些三聚体以相互错开的形式沿a轴方向顺序排列 ,由于相邻三聚体间的N—H…O氢键以及水分子的桥连作用 ,形成了尿素 富马酸根 水分子宽纽带 .相互独立的正 四丁基铵阳离子顺序排列 ,形成沿 [10 0 ]方向延伸的直列客体柱 ,夹在宽纽带间形成赝式包合物 .A new pseudo-channel type inclusion compound,\[(n-C 4H 9) 4N +\] 2·C 4H 2O 2- 4·2CO(NH 2) 2·2H 2O, are prepared and characterized by X ray crystallography. Crystal data: space group P2 1/c, a= 0.923 8(6), b= 1.732 3(8), c=1.533 6(8) nm, β=104.25(4)°, V=2.378 7(9) nm 3, Z=2, M r=755.13, D c=1.054 g·cm -3, μ(MoKα) = 0.066 mm -1, F(000) = 840, R 1=0.067 for 3 759 observed data (|F| 2≥2.0σ|F| 2). In the crystal structure of the title compound, each urea molecule forms a pair of N-H...O donor hydrogen bonds in the synplanar manner with one carboxylate group of the fumarate ion, to generate a \[fumarate(urea) 2\] trimer. The pairs of N-H...O and O(W)-H...O hydrogen bonds are formed between adjacent trimers to link them into a zigzag wide ribbon running parallel to the a axis. The tetra-n-butylammonium cations are arranged in a straight column along the \ direction. These columns are separated by the one-dimensional infinitely extended urea-fumarate-water composite ribbons in a channel-like packing arrangement.

关 键 词：尿素 富马酸 季铵盐 雁式包合物 晶体结构 正-四丁基铵阳离子 氢键 宽纽带 

分 类 号：O623.731[理学—有机化学] O621.13[理学—化学]