首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure of di­aqua­[5,10,15,20-tetra­kis­(4-meth­oxy­phen­yl)porphyrinato-κ4N]iron(III) di­aqua­(18-crown-6)potassium bis­(tri­fluoro­methane­sulfonate)–18-crown-6 (1/2)
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Crystal structure of di­aqua­[5,10,15,20-tetra­kis­(4-meth­oxy­phen­yl)porphyrinato-κ4N]iron(III) di­aqua­(18-crown-6)potassium bis­(tri­fluoro­methane­sulfonate)–18-crown-6 (1/2)

机译:diaqua [5,10,15,20-四(4-甲氧基苯基)卟啉-κ4N]铁(III)diaqua(18-crown-6)双(三氟甲烷磺酸钾)–18-crown-6(1/2的晶体结构)

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摘要

In the title compound, [FeIII(C48H36N4O2)(H2O)2][K(C12H24O6)(H2O)2](SO3CF3)2·2C12H24O6, the FeIII atom is situated on an inversion centre and is octa­hedrally coordin­ated by four pyrrole N atoms of the deprotenated 5,10,15,20-tetra­kis­(4-meth­oxy­phen­yl)porphyrinate ligand and two water mol­ecules. The average equatorial Fe—N(pyrrole) bond length [2.043 (6) Å] is consistent with a high-spin (S = 5/2) iron(III) metalloporphyrin derivative. The K+ cation, which also lies on an inversion centre, is chelated by the six O atoms of one 18-crown-6 mol­ecule and is additionally coordinated by two water mol­ecules in a distorted hexa­gonal–bipyramidal geometry. In the crystal, the cations, anions and one non-coordinating 18-crown-6 mol­ecule are linked by classical O—H⋯O hydrogen bonds and non-conventional C—H⋯O hydrogen bonds, leading to a one-dimensional supra­molecular architecture along [10-1]. The crystal packing is further stabilized by weak C—H⋯π inter­actions involving pyrrole and phenyl rings of the porphyrins, as well as weak C—H⋯F contacts involving the (SO3CF3)− counter-ion and the 18-crown-6 mol­ecules.
机译:在标题化合物[FeIII(C48H36N4O2)(H2O)2] [K(C12H24O6)(H2O)2](SO3CF3)2·2C12H24O6中,FeIII原子位于一个反转中心,由四个吡咯N原子八面体配位脱去的5,10,15,20-四(4-甲氧基苯基)卟啉配体和两个水分子。赤道的平均Fe-N(吡咯)键长[2.043(6)]与高自旋(S = 5/2)铁(III)金属卟啉衍生物一致。 K +阳离子也位于一个反转中心,被一个18-冠-6分子的六个O原子螯合,另外还被两个水分子配成扭曲的六角-双锥体几何形状。在晶体中,阳离子,阴离子和一个非配位的18-crown-6分子通过经典的O-H⋯O氢键和非常规的C-H⋯O氢键连接,从而形成一维超分子结构沿[10-1]。晶体填充通过卟啉的吡咯和苯环的弱C-H⋯π相互作用以及涉及(SO3CF3)-抗衡离子和18-冠-6分子的弱C-H⋯F接触而进一步稳定。 。

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