Yang Yong, Wang Ning, Chen Lin
State Key Laboratory of Fine Chemicals, Dalian University of Technology (DUT), Dalian 116024, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2013 Apr 13;69(Pt 5):m269-70. doi: 10.1107/S1600536813009860. Print 2013 May 1.
The title compound, [Fe2(C7H6S3)(CO)6], was prepared as a biomimic for the active site of [FeFe]-hydrogenases. The central Fe2S2 core is in a butterfly conformation and each Fe(I) atom has a pseudo-square-pyramidal coordination by three O atoms and two S atoms. The Fe-Fe distance is 2.471 (2) Å and the dihedral angle between the two Fe-S-Fe planes is 78.96 (7)°. The least-squares plane through the -S(C7H6S)S- bridge nearly bis-ects the mol-ecular structure: except for the two Fe(CO)3 units, all atoms are in this plane with an average deviation from the plane of 0.028 (3) Å. In the crystal, the mol-ecules are linked into chains along [001] by C-H⋯π(arene) inter-actions.
标题化合物[Fe₂(C₇H₆S₃)(CO)₆]被制备为[FeFe]-氢化酶活性位点的仿生模拟物。中心Fe₂S₂核呈蝶形构象，每个Fe(I)原子通过三个O原子和两个S原子形成伪四方锥配位。Fe-Fe距离为2.471(2) Å，两个Fe-S-Fe平面之间的二面角为78.96(7)°。通过-S(C₇H₆S)S-桥的最小二乘平面几乎将分子结构二等分：除了两个Fe(CO)₃单元外，所有原子都在该平面内，与平面的平均偏差为0.028(3) Å。在晶体中，分子通过C-H⋯π(芳烃)相互作用沿[001]连接成链。
