Atria Ana María, Morel Mauricio, Garland Maria Teresa, Baggio Ricardo
Facultad de Ciencias Químicas y Farmacéuticas, Universidad de Chile, Casilla 233, Santiago, Chile.
Acta Crystallogr C. 2011 Jan;67(Pt 1):m17-21. doi: 10.1107/S0108270110052893. Epub 2010 Dec 18.
The structure of the ionic title compound, (C(5)H(7)N(6))(2)[Nd(2)(C(5)O(5))(4)(H(2)O)(8)], consists of anionic dimers built around an inversion centre and is made up of an Nd(III) cation, two croconate (croco) dianions and four water molecules (plus their inversion images), with two noncoordinated symmetry-related 2,6-diamino-1H-purin-3-ium (Hdap(+)) cations providing charge balance. Each Nd(III) atom is bound to nine O atoms from four water and three croco units. The coordination polyhedron has the form of a rather regular monocapped square antiprism. The croconate anions are regular and the Hdap(+) cation presents a unique, thus far unreported, protonation state. The abundance of hydrogen-bonding donors and acceptors gives rise to a complex packing scheme consisting of dimers interlinked along the three crystallographic directions and defining anionic `cages' where the unbound Hdap(+) cations lodge, linking to the mainframe via (N-H)(Hdap)···O(water/croco) and (O-H)(water)···N(Hdap) interactions.
离子型标题化合物(C(5)H(7)N(6))(2)[Nd(2)(C(5)O(5))(4)(H(2)O)(8)]的结构由围绕一个反演中心构建的阴离子二聚体组成,它由一个Nd(III)阳离子、两个环戊烯二酮二阴离子和四个水分子(加上它们的反演图像)组成,还有两个非配位的对称相关的2,6 - 二氨基 - 1H - 嘌呤 - 3 - 鎓(Hdap(+))阳离子提供电荷平衡。每个Nd(III)原子与来自四个水分子和三个环戊烯二酮单元的九个O原子相连。配位多面体呈相当规则的单帽四方反棱柱形式。环戊烯二酮阴离子是规则的,并且Hdap(+)阳离子呈现出一种独特的、迄今为止未报道过的质子化状态。大量的氢键供体和受体导致了一种复杂的堆积方式,由沿三个晶轴方向相互连接的二聚体组成,并形成阴离子“笼”,未结合的Hdap(+)阳离子位于其中,通过(N - H)(Hdap)···O(水/环戊烯二酮)和(O - H)(水)···N(Hdap)相互作用与主体结构相连。