| Synthesis and Crystal Structure of a Model for the Active Sites of Fe-only Hydrogenases： [Fe2（SCH2）2N（3-PhCF3）（CO）6]2 |
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| 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 a = 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/cm3,μ(MoKa) = 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 ＞ 2σ(I).In the title compound,each Fe1 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)°.
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| 关 键 词： | 铁硫化物 晶体结构 硫磺 化学合成 |
Synthesis and Crystal Structure of a Model for the Active Sites of Fe-only Hydrogenases:[Fe2(SCH2)2N(3-PhCF3)(CO)6]2 |
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| Authors: | CHENG Lan-Xia MA Cheng-Bing HU Ming-Qiang CHEN Chang-Neng LIU Qiu-Tian |
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| Affiliation: | State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, The Chinese Academy of Sciences, Fuzhou, Fujian 350002, China |
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| Abstract: | 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 a = 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/cm3,μ(MoKa) = 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 ＞ 2σ(I).In the title compound,each Fe1 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)°. |
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| Keywords: | Fe-only hydrogenases crystal structure iron-sulfur cluster Active Model Crystal Structure geometry trans angles ranging bridging atoms terminal carbonyl model compound space group synthesized characterized diffraction active |
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