PDF(Pubmed)
Abstract：
The triclinic structures of poly[(μ4-4,4\'-bi-phenyldi-carboxyl-ato)di-μ-hydroxido-dicobalt], [Co2(C14H8O4)(OH)2] n , and poly[(μ4-4,4\'-bi-phenyldi-carboxyl-ato)di-μ-hydroxido-dinickel], [Ni2(C14H8O4)(OH)2] n , were established using laboratory X-ray powder diffraction data. These structures, as well as that of poly[(μ4-4,4\'-bi-phenyldi-carboxyl-ato)di-μ-hydroxido-dimanganese], [Mn2(C14H8O4)(OH)2] n , were optimized using density functional techniques. The structure of di-ammonium 4,4\'-bi-phenyldi-carboxyl-ate, 2NH4 +·C14H8O4 2-, was also solved using laboratory powder data. The Mn and Co compounds are isostructural: the octa-hedral MO6 groups share edges to form chains running parallel to the c-axis. These chains share corners (OH groups) to link into layers lying parallel to the bc plane. The hydroxyl groups do not participate in hydrogen bonds. The structure of (NH4)2BPDC consists of alternating layers of BPDC and ammonium ions lying parallel to the ab plane. Each hydrogen atom of the ammonium ions in (NH4)2BPDC participates in a strong N-H⋯O hydrogen bond.
摘要：
聚[（μ4-4,4'-联苯二-羧基配合）二-μ-羟基-二钴]的三斜晶系结构，[Co2(C14H8O4)(OH)2]n,和聚[(μ4-4,4'-联苯二-羧基-ato)二-μ-羟基-二镍]，[Ni2(C14H8O4)(OH)2]n,使用实验室X射线粉末衍射数据建立。这些结构，以及聚[（μ4-4,4'-联苯二-羧基配合）二-μ-羟基二锰]，[Mn2(C14H8O4)(OH)2]n,使用密度泛函技术进行了优化。4,4'-联苯二羧酸二铵的结构，2NH4+·C14H8O42-,也使用实验室粉末数据解决。Mn和Co化合物是同构的:八面体MO6基团共享边缘以形成平行于c轴延伸的链。这些链共享角(OH基团)以连接到平行于bc平面的层中。羟基不参与氢键。(NH4)2BPDC的结构由平行于ab平面的BPDC和铵离子的交替层组成。(NH4)2BPDC中铵离子的每个氢原子参与强N-H-O氢键。
