柠檬酸钡五水合物，[Ba(C₆H₅O₇)(H₂O)]·5H₂O 。 （注：原文中CHO可能有误，推测为C₆H₅O₇ ，不然化学式不符合柠檬酸钡的组成，你可根据实际情况调整）
Tribarium dicitrate penta-hydrate, [Ba(CHO)(HO)]·HO.
作者信息
Kaduk James A
机构信息
Department of Physics, North Central College, 131 S. Loomis St., Naperville IL 60540 , USA.
Department of Chemistry, Illinois Institute of Technology, 3101 S. Dearborn St., Chicago IL 60616 , USA.
出版信息
Acta Crystallogr E Crystallogr Commun. 2021 Feb 12;77(Pt 3):251-254. doi: 10.1107/S2056989021001407. eCollection 2021 Mar 1.
The crystal structure of tribarium dicitrate penta-hydrate, [Ba(CHO)(HO)]·HO, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. The BaO and BaO coordination polyhedra share edges and corners to form a three-dimensional network. All of the active hydrogen atoms act as donors in O-H⋯O hydrogen bonds. Most of the acceptors are carboxyl-ate oxygen atoms, but there are also water⋯water hydrogen bonds. Both of the citrate hydroxyl groups form intra-molecular O-H⋯O hydrogen bonds to terminal carboxyl groups.
三水合二柠檬酸三钡（[Ba₃(C₆H₅O₇)₂]·3H₂O）的晶体结构已通过同步辐射X射线粉末衍射数据解析和精修，并使用密度泛函技术进行了优化。BaO和BaO配位多面体通过共用边和角形成三维网络。所有活性氢原子在O-H⋯O氢键中充当供体。大多数受体是羧酸根氧原子，但也存在水⋯水氢键。两个柠檬酸羟基均与末端羧基形成分子内O-H⋯O氢键。
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