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本文所研究的化合物为草黄色晶体,属三斜晶系,空间群为P1;晶胞参数:a=11.570(2)A,b=13.093(1)A,c=14.399(2)A,a=102.62(1)°,β=102.15(1)°,γ=111.87(1)°;单胞体积为1870(1)A~3,z=2,Dc=1.960g·cm~(-3).晶体结构通过重原子法及差值Fourier合成解出,经多轮全矩阵最小二乘方修正,最终偏离因子R值为0.055.结果表明,晶体结构是由中性三核钼簇分子所组成.分子中三个Mo原子成等边三角形排布,Mo—Mo平均键长为2.725(3)A,相当于Mo—Mo单键的距离.在三角形面的一方,有一个μ_3~(—S)原子将这三个Mo原子桥联起来,形成单帽三核簇.另外,每两个Mo原子之间有一个S_2基因,起二重桥基的作用.每个Mo原子还由一个[S_2P(OEt)_2]~-基团的两个S原子配位,从而达到畸变五角双锥七配位。
The compound studied in this paper is a yellowish-yellow crystal and belongs to the triclinic system with space group P1. The unit cell parameters are a = 11.570 (2) A, b = 13.093 (1) A, c = 14.399 = 102.62 (1) °, β = 102.15 (1) ° and γ = 111.87 (1) °. The unit cell volume was 1870 (1) A ~ 3, z = 2 and Dc = 1.960 g · cm ~ The crystal structure was solved by the method of heavy atom and difference Fourier synthesis, and the final deviation factor R value was 0.055 after multiple rounds of whole matrix least square correction.The results show that the crystal structure is composed of neutral trinuclear molybdenum cluster molecules The three Mo atoms in the molecule are arranged in an equilateral triangle with an average bond length of 2.725 (3) A for Mo-Mo, which corresponds to the distance between Mo-Mo single bonds. On the one side of the triangular face, there is a μ_3 ~ (-S ) Atoms bridge the three Mo atoms to form a single-cap triple-core cluster. In addition, there is a S_2 gene between every two Mo atoms that plays the role of a double bridge. Each Mo atom also consists of a [S_2P (OEt) _2] ~ - group two S atoms coordinate, so as to achieve the distortion pentagonal bipyridyl seven coordination.