首页> 外文OA文献 >Tris(1,10-phenanthroline)cadmium 3,3′-dicarb­oxy-4,4′-diazenedi­yl­dibenzoate–4,4′-diazenediyldiphthalic acid–methanol (1/0.5/1)
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Tris(1,10-phenanthroline)cadmium 3,3′-dicarb­oxy-4,4′-diazenedi­yl­dibenzoate–4,4′-diazenediyldiphthalic acid–methanol (1/0.5/1)

机译:三(1,10-菲咯啉)镉3,3'-二碳­氧基-4,4'-二氮杂二­基二苯甲酸酯–4,4'-二氮杂二基二邻苯二甲酸-甲醇(1 / 0.5 / 1)

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摘要

In the title compoud, [Cd(C12H8N2)3](C16H8N2O8)·0.5C16H10N2O8·CH3OH, the CdII atom has a distorted octa­hedral coordination formed by six N atoms from three separate phenanthroline ligands. One of the 4,4′-diazenediyldiphthalic acid mol­ecules is arranged around an inversion center and possesses two –COOH groups, while the other is partially deprotonated and is a dianion for charge balance. It can be noted that, in the undeprotonated acid, the –COOH groups are disordered over two positions by rotation around the C—C bond linking the –COOH group to the phenyl ring. Surprisingly, the H atom is not involved in the disorder. In the dianion, the remaining H atom is located between the two COO groups. These deprotonated and undeprotonated mol­ecules are linked by O—H⋯O hydrogen bonds, forming a chain developing parallel to the [111] direction. The methanol solvent molecule is highly disordered; it was not considered in the final model by elimination of its contribution from the intensity data.
机译:在标题化合物[Cd(C12H8N2)3](C16H8N2O8)·0.5C16H10N2O8·CH3OH中,CdII原子具有扭曲的八面体配位,该配位由来自三个单独的菲咯啉配体的六个N原子形成。 4,4'-二氮杂二苯二甲酸分子中的一个围绕反型中心排列,具有两个-COOH基,另一个则部分去质子化,并且是用于电荷平衡的二价阴离子。可以注意到,在未去质子化的酸中,–COOH基团通过围绕将–COOH基团与苯环连接的CC键旋转而在两个位置上无序。令人惊讶地,H原子不参与该疾病。在二价阴离子中,剩余的H原子位于两个COO基团之间。这些去质子化和未去质子化的分子通过OH H⋯O氢键连接,形成平行于[111]方向发展的链。甲醇溶剂分子高度无序;通过从强度数据中消除其贡献,最终模型中未考虑它。

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