三水合(2,4-二氧基-1,2,3,4-四氢嘧啶-5-羧基)钕(III)的致密氢键网络和异常大的堆积指数。

IF 0.8 4区化学 Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-31 DOI:10.1107/S0108270113027881

Ana María Atria, Maria Teresa Garland, Ricardo Baggio

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引用次数: 1

摘要

标题单核配合物[Nd(C5H3N2O3)3(H2O)3]·3H2O由一个Nd(III)阳离子、三个2,4-二氧基-1,2,3,4-四氢嘧啶-5-羧酸盐配体和三个形成中性配合物的水配体以及三个溶剂水分子组成。嘧啶羧酸配体通过羧酸和酮O原子以螯合方式起作用。NdO9配位多面体是一个畸变的单罩方形反棱镜。大量氢键供体和受体的可用性导致了一个非常致密的氢键网络，其直接影响是异常大的堆积指数。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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A dense hydrogen-bonding network and an unusually large packing index in triaquatris(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylato)neodymium(III) trihydrate.

The title mononuclear complex, [Nd(C5H3N2O3)3(H2O)3]·3H2O, consists of an Nd(III) cation, three 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate ligands and three aqua ligands forming the neutral complex molecule, and three solvent water molecules. The pyrimidinecarboxylate ligands act in a chelating manner, via carboxylate and keto O atoms. The NdO9 coordination polyhedron is in the form of a distorted monocapped square antiprism. The availability of numerous hydrogen-bonding donors and acceptors results in a very dense hydrogen-bonding network, the immediate effect of which is an unusually large packing index.

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Acta crystallographica. Section C, Crystal structure communications 化学-晶体学

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1 months

期刊介绍： Acta Crystallographica Section C: Structural Chemistry is continuing its transition to a journal that publishes exciting science with structural content, in particular, important results relating to the chemical sciences. Section C is the journal of choice for the rapid publication of articles that highlight interesting research facilitated by the determination, calculation or analysis of structures of any type, other than macromolecular structures. Articles that emphasize the science and the outcomes that were enabled by the study are particularly welcomed. Authors are encouraged to include mainstream science in their papers, thereby producing manuscripts that are substantial scientific well-rounded contributions that appeal to a broad community of readers and increase the profile of the authors.

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