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标题化合物为单斜晶系,空间群P2_1/n,晶胞参数:a=7.9099(7),b=10.774(1),c=22.531(4)A,γ=92.91(1)°,Z=4.本文讨论了铁硫原子簇配合物(μ-R~1S)(μ-R~2S)Fe_2(CO)_6中,取代基R~1,R~2大小对化合物结构的影响。当R为较大的基团,如PPh_3或Fe(CO)_2Cp时,平均Fe-S键增长.而且簇骨架外的Fe-S键增长比簇骨架内的Fe-S键增长更加明显,说明Fe-Fe键有稳定骨架的作用.R基团的大小对簇骨架内的扭角S-Fe-Fe-S也有明显的影响。标题化合物中R~1,R~2取代基采取(a,e)构象排布,有利于缓解取代基间的空间排斥作用。
The title compound is monoclinic with space group P2_1 / n with unit cell parameters of a = 7.9099 (7), b = 10.774 (1), c = 22.531 (4) A, In this paper, the effects of the substituents R ~ 1 and R ~ 2 on the structure of the iron-sulfur cluster (μ-R ~ 1S) (μ-R ~ 2S) Fe_2 (CO) _6 are discussed. The average Fe-S bond increases when R is a larger group, such as PPh_3 or Fe (CO) _2Cp, and the growth of Fe-S bonds outside the cluster skeleton is more pronounced than that of Fe-S bonds within the cluster skeleton The Fe-Fe bond has a stable framework, and the size of the R group also has a significant effect on the skew angle S-Fe-Fe-S in the cluster framework. In the title compound, the (a, e) conformational arrangement of R ~ 1 and R ~ 2 substituents is favorable for alleviating the space exclusion between substituents.