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 tetragona...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）°.展开更多
A new five-heterocyclic-biphosphine-substituted Fe-only hydrogenase mimic,[（μ-pdt）Fe_2（CO）_5]_2（PTP）（1）,has been synthesized at room temperature. 1·H_2O crystallizes in triclinic system,space group P1,wi...A new five-heterocyclic-biphosphine-substituted Fe-only hydrogenase mimic,[（μ-pdt）Fe_2（CO）_5]_2（PTP）（1）,has been synthesized at room temperature. 1·H_2O crystallizes in triclinic system,space group P1,with a = 11.5897（4）,b = 13.6156（4）,c = 18.0333（6） ？,α = 76.306（3）,β = 72.742（3）,γ = 68.939（3）°,V = 2508.84（14） ？~3,Dc = 1.570 g/cm3,Z = 2,M_r = 1186.37,F（000） = 1204,the final R = 0.0748,and wR = 0.2012. In the tetranuclear complex 1·H_2O,each [2Fe_2S] butterfly unit is attached to one P atom of the diphosphine bridge and exhibits a square-pyramidal geometry. Complex 1 was characterized by elemental analysis,IR spectra,UV-vis absorption spectra,~1H-NMR and ^（31）P-NMR. The cyclic voltammetry behavior of compound 1 was investigated as well.展开更多
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)
文摘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）°.
基金supported by the NNSFC(Nos.21231003 and 21203195)
文摘A new five-heterocyclic-biphosphine-substituted Fe-only hydrogenase mimic,[（μ-pdt）Fe_2（CO）_5]_2（PTP）（1）,has been synthesized at room temperature. 1·H_2O crystallizes in triclinic system,space group P1,with a = 11.5897（4）,b = 13.6156（4）,c = 18.0333（6） ？,α = 76.306（3）,β = 72.742（3）,γ = 68.939（3）°,V = 2508.84（14） ？~3,Dc = 1.570 g/cm3,Z = 2,M_r = 1186.37,F（000） = 1204,the final R = 0.0748,and wR = 0.2012. In the tetranuclear complex 1·H_2O,each [2Fe_2S] butterfly unit is attached to one P atom of the diphosphine bridge and exhibits a square-pyramidal geometry. Complex 1 was characterized by elemental analysis,IR spectra,UV-vis absorption spectra,~1H-NMR and ^（31）P-NMR. The cyclic voltammetry behavior of compound 1 was investigated as well.
