Freire Eleonora, Vega Daniel R, Baggio Ricardo
Gerencia de Investigación y Aplicaciones, Centro Atómico Constituyentes, Comisión Nacional de Energía Atómica, Buenos Aires, Argentina.
Acta Crystallogr C. 2010 Jan;66(Pt 1):m13-6. doi: 10.1107/S0108270109054006. Epub 2009 Dec 24.
The title compound, {[K(C(5)H(9)N(2)O(7)P(2))(H(2)O)].H(2)O}(n), is polymeric and consists of layers parallel to (001) interconnected by hydrogen-bonding and pi-pi interactions. The K(+) cation is eightfold coordinated in a KO(8) environment by O atoms from three different chelating zoledronate units and two coordinated water molecules. The zoledronate group presents its usual zwitterionic character, with negative charges in the singly protonated phosphonate groups and a positive charge at the protonated imidazole N atom. The anion binds to three different K(+) cations in a (so far unreported) triply chelating manner. Intra- and interplanar interactions are enhanced by a variety of hydrogen bonds involving all available O-H and N-H donors. A strong imidazole-phosphonate C-H...O interaction is present in the structure.
标题化合物{[K(C₅H₉N₂O₇P₂)(H₂O)].H₂O}ₙ是聚合物，由通过氢键和π-π相互作用连接的平行于(001)的层组成。K⁺阳离子在KO₈环境中由来自三个不同螯合唑来膦酸酯单元的O原子和两个配位水分子进行八重配位。唑来膦酸基团呈现其常见的两性离子特征，在单质子化的膦酸酯基团中带负电荷，在质子化的咪唑N原子处带正电荷。阴离子以（迄今未报道的）三重螯合方式与三个不同的K⁺阳离子结合。平面内和平面间的相互作用通过涉及所有可用O-H和N-H供体的多种氢键得到增强。结构中存在强的咪唑-膦酸酯C-H...O相互作用。
