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首页> 外文期刊>Crystallography reports >Crystal structures of benzo-18-crown-6 complexes with oxonium hexafluorotantalate and oxonium hexafluoroniobate
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Crystal structures of benzo-18-crown-6 complexes with oxonium hexafluorotantalate and oxonium hexafluoroniobate

机译：六氟钽酸氧鎓和六氟铌酸氧鎓的苯并18冠6配合物的晶体结构

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The crystal structures of [(benzo-18-crown-6) center dot H3O]TaF6 and [(benzo-18-crown-6) center dot H3O]NbF6 complex compounds are determined by X-ray diffraction. It is revealed that the tantalum complex has two polymorphic modifications, namely, the monoclinic (I) and orthorhombic (II) modifications. The unit cell parameters of these compounds are as follows: a = 14.784(2) angstrom, b = 8.390(4) angstrom, c = 18.005(6) angstrom, beta = 95.78(2)degrees, Z = 4, and space group P2(1) for modification I; and a = 8.456(2) angstrom, b = 21.967(5) angstrom, c = 24.122(5) angstrom, Z = 8, and space group Pbca for modification II. The orthorhombic niobium complex [(benzo-18-crown-6) center dot H3O]NbF6 with the unit cell parameters a = 8.454(1) angstrom, b = 21.943(3) angstrom, c = 24.127(4) angstrom, Z = 8, and space group Pbca (III) is isostructural with tantalum complex II. The oxonium cation in complexes I-III is encapsulated by the crown ether and thus forms one ordinary and two bifurcate hydrogen bonds with the oxygen atoms of the crown ether. This macrocyclic cation is bound to the anions through the C-H center dot center dot center dot F contacts (H center dot center dot center dot F, 2.48-2.58 angstrom).
机译：通过X射线衍射确定[（苯并-18-冠-6）中心点H3O] TaF6和[（苯并-18-冠-6）中心点H3O] NbF6配合物的晶体结构。揭示了钽配合物具有两个多晶型修饰，即单斜晶（I）和正交晶（II）修饰。这些化合物的晶胞参数如下：a = 14.784（2）埃，b = 8.390（4）埃，c = 18.005（6）埃，beta = 95.78（2）度，Z = 4，且空间群P2（1）/ n用于修改I; a = 8.456（2）埃，b = 21.967（5）埃，c = 24.122（5）埃，Z = 8，以及修改II的空间群Pbca。斜方晶系铌配合物[（苯并18-冠-6）中心点H3O] NbF6，晶胞参数a = 8.454（1）埃，b = 21.943（3）埃，c = 24.127（4）埃，Z =在图8中，空间群Pbca（III）与钽络合物II是同构的。配合物I-III中的氧鎓阳离子被冠醚包封，因此与冠醚的氧原子形成一个普通的氢键和两个分叉的氢键。该大环阳离子通过C-H中心点中心点中心点F接触（H中心点中心点中心点F，2.48-2.58埃）与阴离子结合。

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