Synthesis and Crystal Structure of a Model for the Active Sites of Fe-only Hydrogenases:[Fe_2(SCH_2)_2N(3-PhCF_3)(CO)_6]_2  

作　　者：程岚霞 马成丙 胡明强 陈昌能 刘秋田 

机构地区：[1]State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,The Chinese Academy of Sciences

出　　处：《Chinese Journal of Structural Chemistry》2007年第1期113-117,共5页结构化学（英文）

基　　金：This project was supported by the NNSFC (No. 20471061) and the Science & Technology Innovation Foundation for the Young Scholar of Fujian Province (No. 2005J059)

摘　　要：A model compound for the active sites of Fe-only hydrogenases, [Fe2（SCH2）2N（3- PhCF3）（CO）6]2, has been synthesized and structurally characterized by single-crystal X-ray diffraction. It crystallizes in tetragonal, space group P43, with α = 12.6324（3）, b = 12.6324（3）, c = 24.0453（12） A, V = 3837.1（2） A^3, Z= 4, Fe4S4N2C30O12F6H16, Mr= 1062.09, Dc= 1.839 g/cm^3, μ（MoKα） = 1.791 mm^-1, F（000） = 2112, T= 293（2） K, Flack = 0.034（9）, R = 0.0282 and wR = 0.0685 for 8148 observed reflections with I 〉 20（I）. In the title compound, each Fet atom is coordinated by three terminal carbonyl C atoms （Fe-C： 1.783（3）- 1.816（3） A）, two bridging S atoms （Fe-S： 2.2609（7）-2.2757（8） A） and another Fe atom （Fe-Fe 2.5011（5） A）, adopting a distorted octahedral geometry with trans angles ranging from 152.45（11） to 157.77（10）°.A model compound for the active sites of Fe-only hydrogenases, [Fe2（SCH2）2N（3- PhCF3）（CO）6]2, has been synthesized and structurally characterized by single-crystal X-ray diffraction. It crystallizes in tetragonal, space group P43, with α = 12.6324（3）, b = 12.6324（3）, c = 24.0453（12） A, V = 3837.1（2） A^3, Z= 4, Fe4S4N2C30O12F6H16, Mr= 1062.09, Dc= 1.839 g/cm^3, μ（MoKα） = 1.791 mm^-1, F（000） = 2112, T= 293（2） K, Flack = 0.034（9）, R = 0.0282 and wR = 0.0685 for 8148 observed reflections with I 〉 20（I）. In the title compound, each Fet atom is coordinated by three terminal carbonyl C atoms （Fe-C： 1.783（3）- 1.816（3） A）, two bridging S atoms （Fe-S： 2.2609（7）-2.2757（8） A） and another Fe atom （Fe-Fe 2.5011（5） A）, adopting a distorted octahedral geometry with trans angles ranging from 152.45（11） to 157.77（10）°.

关 键 词：Fe-only hydrogenases crystal structure iroa-suifur duster 

分 类 号：O627.81[理学—有机化学]