首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >meso-5101520-Tetra­kis(3-methyl­thio­phen-2-yl)porphyrinato-κ4NN′N′′N′′′nickel(II) benzene hemisolvate
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meso-5101520-Tetra­kis(3-methyl­thio­phen-2-yl)porphyrinato-κ4NN′N′′N′′′nickel(II) benzene hemisolvate

机译:meso-5101520-四(3-甲基­硫­吩-2-基)卟啉-κ4NNNN镍(II)苯半溶剂化物

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摘要

In the title compound, [Ni(C40H28N4S4)]·0.5C6H6, the NiII atom is in a square-planar geometry defined by four pyrrole N atoms. There is considerable buckling in the porphyrin ring with the dihedral angles between the N4 donor set and the pyrrole rings being in the range 16.24 (5)–22.47 (5)°. Each of the six-membered chelate rings is twisted about an Ni—N bond and the dihedral angles between diagonally opposite chelate rings are 21.36 (4) and 23.87 (4)°; each pair of rings is oriented in opposite directions. The methyl­thienyl rings are twisted out of the plane of the central N4 core with dihedral angles in the range 75.98 (2)–88.70 (5)°. All four methyl­thienyl groups are disordered over two sets of sites, as is commonly found with such groups, with occupancies of 0.553 (8):0.447 (8), 0.579 (7):0.421 (7), 0.796 (6):0.204 (6) and 0.956 (7):0.044 (7). The benzene solvent mol­ecule was found to be present in half-occupancy.
机译:在标题化合物[Ni(C40H28N4S4)]·0.5C6H6中,Ni II 原子处于由四个吡咯N原子限定的正方形平面几何形状中。卟啉环中存在相当大的屈曲,N4供体组与吡咯环之间的二面角在16.24(5)–22.47(5)°范围内。六元螯合环中的每一个都绕一个Ni-N键扭曲,对角相对的螯合环之间的二面角为21.36(4)和23.87(4)°;每对环的方向相反。甲基噻吩基环以75.98(2)–88.70(5)°的二面角扭曲从N4中心核的平面中扭曲出来。所有四个甲基噻吩基在这两个位置上都是无序的,通常在此类位点上占据,占用率为0.553(8):0.447(8),0.579(7):0.421(7),0.796(6):0.204( 6)和0.956(7):0.044(7)。发现苯溶剂分子以半占用状态存在。

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