Synthesis, Structure and Geometrical Calculation of a Novel Co-crystal of {[4-Bromo-2-(benzimidazol-2-yl)phenolato][2-(1-butylbenzimidazol-2-yl)phenolato]zinc(Ⅱ)] and Bis[μ-2-(1-butylbenzimidazol-2-yl)phenolato]-1κN^3:2κO;1κO:2κN^3-bis{[2-(1-butylbe  

作　　者：TONG Yi-Ping 

机构地区：[1]Department of Chemistry, Hanshan Normal University, Chaozhou 521041, China

出　　处：《Chinese Journal of Structural Chemistry》2007年第2期143-148,共6页结构化学（英文）

基　　金：This work was supported by the Natural Science Foundation of Guangdong Province (No. 06301028)

摘　　要：The title compound has been synthesized and characterized crystallographicaUy. It is a co-crystal consisting of two different neutral zinc（H） complexes with Hbpbm （Hbpbm = 4- bromo-2-（benzimidazol-2-yl）phenol） and Hnpbm （Hnpbm = 2-（1-butylbenzimidazol-2-yl）phenol）. One is a monomeric mixed-ligand complex of [Zn（bpbm）（npbm）] 1 and the other a dimer of [Zn2（npbm）4] 2 with their ratio of 2：1. Thus the overall formula for the title compound is 21.2. Adjacent 1 and 2 are connected to each other by intermolecular hydrogen bonding interactions in the lattice. The crystal data： monoclinic, space group P21/c, a = 15.0141（12）, b = 20.9941（17）, c = 18.4686（15） A, β = 97.445（2）°, V = 5772.4（8） A^3, Mr= 2429.68, Z = 2, Dc = 1.398 g/cm^3,μ = 1.579 -1 mm , F（000） = 2504, R = 0.0637 and wR = 0.1771 for 6464 observed reflections （I 〉 2σ（I））. The geometrical structure for 1 has also been theoretically optimized and compared with the experimental one.The title compound has been synthesized and characterized crystallographicaUy. It is a co-crystal consisting of two different neutral zinc（H） complexes with Hbpbm （Hbpbm = 4- bromo-2-（benzimidazol-2-yl）phenol） and Hnpbm （Hnpbm = 2-（1-butylbenzimidazol-2-yl）phenol）. One is a monomeric mixed-ligand complex of [Zn（bpbm）（npbm）] 1 and the other a dimer of [Zn2（npbm）4] 2 with their ratio of 2：1. Thus the overall formula for the title compound is 21.2. Adjacent 1 and 2 are connected to each other by intermolecular hydrogen bonding interactions in the lattice. The crystal data： monoclinic, space group P21/c, a = 15.0141（12）, b = 20.9941（17）, c = 18.4686（15） A, β = 97.445（2）°, V = 5772.4（8） A^3, Mr= 2429.68, Z = 2, Dc = 1.398 g/cm^3,μ = 1.579 -1 mm , F（000） = 2504, R = 0.0637 and wR = 0.1771 for 6464 observed reflections （I 〉 2σ（I））. The geometrical structure for 1 has also been theoretically optimized and compared with the experimental one.

关 键 词：zinc complex co-crystal structure 4-bromo-2-（1-butylbenzimidazol-2-yl）phenol 2-（1-butylbenzimidazol-2-yl）phenol 

分 类 号：O614.241[理学—无机化学]