Hökelek Tuncer, Yılmaz Filiz, Tercan Barış, Ozbek F Elif, Necefoğlu Hacali
Acta Crystallogr Sect E Struct Rep Online. 2009 Nov 21;65(Pt 12):m1608-9. doi: 10.1107/S1600536809048089.
The asymmetric unit of the title compound, [Zn(2)(C(7)H(4)FO(2))(4)(C(6)H(6)N(2)O)(2)]·C(7)H(5)FO(2), consists of a binuclear Zn(II) complex bridged by two carboxyl groups of 2-fluoro-benzoate (FB) anions and a 2-fluoro-benzoic acid mol-ecule. 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 tetra-hedral geometry. Within the binuclear mol-ecule, the pyridine rings are oriented at a dihedral angle of 19.41 (14)°. In the crystal structure, the uncoordinated 2-fluorobenzoic acid mol-ecules are linked by O-H⋯O hydrogen bonding, forming centrosymmetric supra-molecular dimers. Inter-molecular N-H⋯O hydrogen bonds link the complex mol-ecules 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.
标题化合物[Zn₂(C₇H₄FO₂)₄(C₆H₆N₂O)₂]·C₇H₅FO₂的不对称单元由一个双核Zn(II)配合物组成，该配合物由两个2-氟苯甲酸(FB)阴离子的羧基和一个2-氟苯甲酸分子桥连。两个桥连的FB阴离子、一个螯合的FB阴离子和一个烟酰胺(NA)配体以扭曲的四方锥几何构型配位到一个Zn阳离子上，而两个桥连的FB阴离子、一个单齿的FB阴离子和一个NA配体以扭曲的四面体几何构型配位到另一个Zn阳离子上。在双核分子中，吡啶环的二面角为19.41 (14)°。在晶体结构中，未配位的2-氟苯甲酸分子通过O-H⋯O氢键相连，形成中心对称的超分子二聚体。分子间的N-H⋯O氢键将配合物分子连接成三维网络。几乎平行的吡啶环和苯环之间的π-π接触[二面角分别为19.41 (14)°和12.72 (16)°，质心-质心距离 = 3.701 (2) Å和3.857 (3) Å]可能进一步稳定晶体结构。两个FB配体中的氟原子在两个位置上无序分布，占有率为0.70:0.30。
