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聚[二水合(μ(2)-3-羧基吡嗪-2-羧酸根)(μ(2)-吡嗪-2,3-二羧酸)钾(I)]

Poly[diaqua(μ(2)-3-carboxypyrazine-2-carboxylato)(μ(2)-pyrazine-2,3-dicarboxylic acid)potassium(I)].

作者信息

Tombul Mustafa, Güven Kutalmis, Svoboda Ingrid

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2007 Dec 15;64(Pt 1):m246-7. doi: 10.1107/S1600536807066202.

Abstract

The structural unit of the title compound, K(C(6)H(3)N(2)O(4))(C(6)H(4)N(2)O(4))(H(2)O)(2), consists of one potassium cation, one hydrogen pyrazine-2,3-dicarboxyl-ate anion, one pyrazine-2,3-dicarboxylic acid mol-ecule and two water mol-ecules; this is twice the asymmetric unit, since the potassium cation lies on an inversion centre. Each anion or acid mol-ecule is linked to two potassium cations, while the potassium cation has contacts to four symmetry-equivalent organic ligands, with two different coordination modes towards this cation. In addition, each potassium cation is coordinated by two water O atoms, raising the coordination number to eight. One of the carboxyl groups of the acid retains its H atom, which forms a hydrogen bond to a coordinated water mol-ecule. The other carboxyl group is deprotonated in half of the ligands and protonated in the other half, taking part in a strong O-H⋯O hydrogen bond disordered over an inversion centre. The stabilization of the crystal structure is further assisted by O-H⋯O and O-H⋯N hydrogen bonds in which water acts as the donor.

摘要

标题化合物[K(C₆H₃N₂O₄)(C₆H₄N₂O₄)(H₂O)₂]ₙ的结构单元由一个钾阳离子、一个氢吡嗪 - 2,3 - 二羧酸盐阴离子、一个吡嗪 - 2,3 - 二羧酸分子和两个水分子组成;由于钾阳离子位于一个对称中心上,这是不对称单元的两倍。每个阴离子或酸分子与两个钾阳离子相连,而钾阳离子与四个对称等效的有机配体有接触,对该阳离子有两种不同的配位模式。此外,每个钾阳离子由两个水分子的O原子配位,使配位数达到八。酸的一个羧基保留其H原子,该H原子与一个配位水分子形成氢键。另一个羧基在一半的配体中去质子化,在另一半中质子化,参与一个在对称中心上无序的强O - H⋯O氢键。晶体结构的稳定还通过以水为供体的O - H⋯O和O - H⋯N氢键得到进一步辅助。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cceb/2915164/4885d10d609a/e-64-0m246-fig1.jpg

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