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 Apr;66(Pt 4):m122-6. doi: 10.1107/S010827011001022X. Epub 2010 Mar 27.
The title compound, {[Na(3)(C(5)H(9)N(2)O(7)P(2))(2)(C(5)H(9.5)N(2)O(7)P(2))(2)(H(2)O)(4)].2H(2)O}(n), (II), is polymeric and consists of undulating chains parallel to [011] interconnected by hydrogen-bonding and pi-pi interactions. There are two independent Na(+) cations in the asymmetric unit (one lying on an inversion centre), two zoledronate anions and three water molecules, two of which are coordinated and one of which is a free solvate. Each cation is surrounded in an octahedral fashion by O atoms from four different zoledronate units and two/one coordinated water molecules. The zoledronate groups present their usual zwitterionic character, with negative charges in the protonated phosphonates and a positive charge at the protonated imidazole N atom. Two symmetry-related phosphonate groups share (in the form of a very strong linear hydrogen bond) an H atom lying on a symmetry centre, midway between the O atoms involved. The zoledronate binding modes present in (II) are both unreported for bisphosphonate anions. Intra- and inter-chain interactions are enhanced by a variety of hydrogen bonds where all the available O-H and N-H donors are involved, in addition to a strong imidazole-phosphonate C-H...O interaction, typical in these kinds of structures.
标题化合物{[Na₃(C₅H₉N₂O₇P₂)₂(C₅H₉.₅N₂O₇P₂)₂(H₂O)₄]·2H₂O}ₙ,(II),是聚合物,由平行于[011]的起伏链组成,通过氢键和π-π相互作用相互连接。不对称单元中有两个独立的Na⁺阳离子(一个位于对称中心)、两个唑来膦酸根阴离子和三个水分子,其中两个是配位的,一个是游离溶剂化物。每个阳离子以八面体方式被来自四个不同唑来膦酸单元的O原子和两个/一个配位水分子包围。唑来膦酸基团呈现其通常的两性离子特征,质子化膦酸酯带负电荷,质子化咪唑N原子带正电荷。两个对称相关的膦酸酯基团以非常强的线性氢键形式共享一个位于对称中心的H原子,该H原子位于相关O原子之间的中间位置。(II)中存在的唑来膦酸结合模式对于双膦酸根阴离子均未报道。链内和链间相互作用通过各种氢键得到增强,其中所有可用的O-H和N-H供体都参与其中,此外还有一种在这类结构中典型的强咪唑-膦酸酯C-H...O相互作用。