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双{μ-[4-(1,3-苯并噻唑-2-基)苯基]甲硫醇根合-κS,S':S,S'}双[三羰基铁(I)](铁-铁)

Bis{μ-[4-(1,3-benzothia-zol-2-yl)phen-yl]methane-thiol-ato-κS,S':S,S'}bis-[tricarbonyl-iron(I)](Fe-Fe).

作者信息

Gao Shang, Jiang Da-Yong, Liang Qing-Cheng, Duan Qian

机构信息

School of Materials Science and Engineering, Changchun University of Science and Technology, No. 7989 Weixing Road, Changchun 130022, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Mar 1;68(Pt 3):m330. doi: 10.1107/S1600536812007581. Epub 2012 Feb 24.

DOI:10.1107/S1600536812007581
PMID:22412465
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3297275/
Abstract

The title compound, [Fe(2)(C(14)H(10)NS(2))(2)(CO)(6)], was synthesized as a structural and biochemical model for the active site of [FeFe]-hydrogenase. The bond lengths (Fe-Fe, Fe-S and Fe-C) and angles (C-Fe-Fe and Fe-S-Fe) are within expected ranges. The S⋯S distance [2.9069 (12) Å] and the dihedral angle between two Fe-S-Fe planes [78.5 (3)°] of the butterfly-shaped Fe(2)S(2) core are enlarged compared with related bridged dithiol-ate diiron analogues. The calculated 4-benzothia-zolebenzyl best planes are almost parallel [dihedral angle = 3.7 (7)°].

摘要

标题化合物[Fe₂(C₁₄H₁₀NS₂)₂(CO)₆]被合成为[FeFe]-氢化酶活性位点的结构和生化模型。键长（Fe-Fe、Fe-S和Fe-C）和键角（C-Fe-Fe和Fe-S-Fe）在预期范围内。与相关的桥连二硫醇盐二铁类似物相比，蝶形Fe₂S₂核的S⋯S距离[2.9069 (12) Å]和两个Fe-S-Fe平面之间的二面角[78.5 (3)°]增大。计算得到的4-苯并噻唑苄基最佳平面几乎平行[二面角 = 3.7 (7)°]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c997/3297275/5e5599e2e1e9/e-68-0m330-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c997/3297275/5e5599e2e1e9/e-68-0m330-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c997/3297275/5e5599e2e1e9/e-68-0m330-fig1.jpg

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