The crystal structure of UO2Cl2(OH2)(MeCN)2·2MeCN
The crystal structure of UO2Cl2(OH2)(MeCN)2·2MeCN
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UO2Cl2(OH2)(MeCN)2·2MeCN的晶体结构
DOI：
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发表时间：
1989
期刊：
影响因子：
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通讯作者：
R. Rogers
中科院分区：
文献类型：
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作者：
T. J. Hall;C. Mertz;S. Bachrach;William G. Hipple;R. Rogers
测定了UO_2Cl_2（OH_2）（MeCN）_2·2 MeCN的晶体结构。晶体为斜方晶系，空间群为Pnma，a =14.891（8），B=6.733（6），c=15.931（9）nA，Dcalc =2.18 g cm−3，Z =4。951个唯一观测到的[F0≥5σ（F0）]反射的最终R值为0.064。U原子是七配位的五角双锥。两个轴向位置被铀酰氧原子占据。在赤道平面内有两个乙腈基团，两个氯原子和一个水分子，后者位于两个氯原子之间。除了铀酰氧原子之外，所有的原子都位于晶体的镜像平面上。水分子与两个未配位的溶剂分子形成氢键。溶剂甲基和氯原子之间的几种密切接触表明C-H Cl类型的弱C-H酸性相互作用。
The crystal structure of UO2Cl2(OH2)(MeCN)2·2MeCN has been determined at 123 K. The crystal is orthorhombic, space group Pnma, witha=14.891(8),b=6.733(6),c=15.931(9) Å, andDcalc=2.18 g cm−3 forZ=4. The finalR value for 951 unique observed [F0≥5σ(F0)] reflections is 0.064. The U atom is seven-coordinate, pentagonal bipyramidal. The two axial positions are occupied by the uranyl oxygen atoms. Within the equatorial plane lie two acetonitrile groups, two chlorine atoms and a water molecule, the latter positioned between the two chlorine atoms. All of the atoms except the uranyl oxygen atoms lie in crystallographic mirror planes. The water molecule is hydrogen bonded to the two uncoordinated solvent molecules. Several close contacts between the solvent methyl groups and chlorine atoms suggest weak C-H acidic interactions of the type C-H⋯Cl.