### 铁硫原子簇配合物(μ-MeS)[μ-Fe(CO)2CpS]Fe2(CO)6的晶体和分子结构

1. 南开大学测试计算中心 南开大学化学系
• 收稿日期:1986-07-04 修回日期:1986-11-01 发布日期:1987-12-15

### CRYSTAL STRUCTURE OF Fe-S CLUSTER COMPLEX (μ-MeS)[μ-Fe(CO)2CpS]Fe2(CO)6

Yao Xinkan; Song Licheng; Wang Honggen; Liu Ronggang; Wang Ruji; Wang Jitao

1. Test Center and Department of Chemistry
Nankai University; Tianjin; China
• Received:1986-07-04 Revised:1986-11-01 Published:1987-12-15

Abstract: The influences of the different substituents R~1 and R~2 on the structures of (μ-R~1S)(μ-R~2S)Fe_2(CO)_6 cluster complexes were studied. The [-Fe(CO)_2Cp] is a novel substituent, and thus there are some characteristics in the complex. The title complex belongs to monoclinic system, space group P2_1/n. The unit cell parameters a=0.79099(7), b=1.0774(1), c=2.2531(4) nm, γ=92.91(1)°, z=4, and D_=1.856 gcm~(-3). Refinement converged at R=0.024 and R_w=0.030 for the 2110 reflections with I≥3σ(I). The Fe-S(2) bond length are longer than the Fe-S(1) bond lengty, and the S(2) atom is bonded with the larger substituent Fe(CO)_2Cp. The unequivalency of the Fe-S bonds in the S bridges relates to the diffrentia between R~1 and R~2. The average length of Fe-S bonds is increased, when the fe or S atom is bonded with a large substituent, like PPh_3 or Fe(CO)_2Cp. Besides, the torsion angle of the cluster skeleton is sensitive to the existence of the large substituent. The Fe-S bond distancs inside the cluster skeleton ae shorter than that outside the cluster skeleton. It is thus obvious that the Fe-Fe bond has the effect of stabilizing the skeleton. The conformation of the substituents is (a,e) type. This is favourable for decreasing the reelling effect between the substituents.
【DOI】 cnki:ISSN:1000-6818.0.1987-06-008