首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >Bis(μ-2-fluoro­benzoato-1:2κ2O:O′)(2-fluoro­benzoato-1κ2O,O′)(2-fluoro­benzoato-2κO)dinicotinamide-1κN1,2κN1-dizinc(II)–2-fluoro­benzoic acid (1/1)
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Bis(μ-2-fluoro­benzoato-1:2κ2O:O′)(2-fluoro­benzoato-1κ2O,O′)(2-fluoro­benzoato-2κO)dinicotinamide-1κN1,2κN1-dizinc(II)–2-fluoro­benzoic acid (1/1)

机译:Bis(μ-2-fluorobenzoato-1:2κ2O:O′)(2-氟苯并-1κ2O,O')(2-氟苯并-2κO)dinicotinamide-1 k1,2κN1-二嗪(II)–2-氟苯甲酸(1/1)

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摘要

The asymmetric unit of the title compound, [Zn2(C7H4FO2)4(C6H6N2O)2]·C7H5FO2, consists of a binuclear ZnII complex bridged by two carboxyl groups of 2-fluoro­benzoate (FB) anions and a 2-fluoro­benzoic acid mol­ecule. The two bridging FB anions, one chelating FB anion and one nicotinamide (NA) ligand coordinate to one Zn cation with a distorted square-pyramidal geometry, while the two bridging FB anions, one monodentate FB anion and one NA ligand coordinate to the other Zn cation with a distorted tetra­hedral geometry. Within the binuclear mol­ecule, the pyridine rings are oriented at a dihedral angle of 19.41 (14)°. In the crystal structure, the uncoordinated 2-fluorobenzoic acid mol­ecules are linked by O—H⋯O hydrogen bonding, forming centrosymmetric supra­molecular dimers. Inter­molecular N—H⋯O hydrogen bonds link the complex mol­ecules into a three-dimensional network. The π–π contacts between nearly parallel pyridine and benzene rings [dihedral angles of 19.41 (14) and 12.72 (16)°, respectively, centroid–centroid distances = 3.701 (2) and 3.857 (3) Å] may further stabilize the crystal structure. The fluorine atoms in two FB ligands are disordered over two positions, with occupancy ratios of 0.70:0.30.
机译:标题化合物[Zn2(C7H4FO2)4(C6H6N2O)2] C7H5FO2的不对称单元由双核Zn II 络合物组成,该络合物由2-氟苯甲酸酯(FB)阴离子的两个羧基桥接2-氟苯甲酸分子。两种桥接FB阴离子,一种螯合FB阴离子和一种烟酰胺(NA)配体与一个具有扭曲的方形金字塔形几何结构的Zn阳离子配位,而两种桥接FB阴离子,一种单齿FB阴离子和一种NA配体与另一种Zn配位阳离子具有扭曲的四面体几何形状。在双核分子中,吡啶环以19.41°(14)°的二面角定向。在晶体结构中,未配位的2-氟苯甲酸分子通过OH H⋯O氢键连接,形成中心对称的超分子二聚体。分子间NH 3 O氢键将复杂分子连接成三维网络。几乎平行的吡啶和苯环之间的π-π接触[二面角分别为19.41(14)和12.72(16)°,质心间距离= 3.701(2)和3.857(3)]可以进一步稳定晶体结构体。两个FB配体中的氟原子在两个位置上无序,占有率为0.70:0.30。

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