Ni Lei, Zhao Ji-Li, Wei Hong
College of Chemistry and Biology, Beihua University, Jilin 132013, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2010 Nov 13;66(Pt 12):m1550. doi: 10.1107/S1600536810045952.
In the title compound, [Mn(C(8)H(3)NO(6))(C(8)H(7)N(3))(2)(H(2)O)]·0.5H(2)O, the Mn(2+) ion is octa-hedrally coordinated by two 2-(1H-pyrazol-3-yl)pyridine ligands, one 4-nitro-phthalate ligand and one coordinated water mol-ecule leading to an overall MnN(4)O(2) coordination environment. The two 2-(1H-pyrazol-3-yl)pyridine ligands, which deviate from planarity by 0.0187 (2) and 0.0601 (2) Å, make a dihedral angle of 81.90 (6)°. An intra-molecular N-H⋯O hydrogen bond occurs. Inter-molecular π-π stacking inter-actions with a face-to-face separation of 3.61 (1) Å between the 2-(1H-pyrazol-3-yl)pyridine ligands is observed. Additionally, O-H⋯O hydrogen bonding involving the uncoordinated water (which is situated on an inversion center), coordinated water mol-ecules and 2-(1H-pyrazol-3-yl)pyridine ligands leads to a three-dimensional network in the crystal structure.
在标题化合物[Mn(C₈H₃NO₆)(C₈H₇N₃)₂(H₂O)]·0.5H₂O中，Mn²⁺离子由两个2-(1H-吡唑-3-基)吡啶配体、一个4-硝基邻苯二甲酸酯配体和一个配位水分子八面体配位，形成整体的MnN₄O₂配位环境。两个2-(1H-吡唑-3-基)吡啶配体与平面的偏差分别为0.0187 (2) Å和0.0601 (2) Å，二者形成的二面角为81.90 (6)°。分子内存在N-H⋯O氢键。观察到2-(1H-吡唑-3-基)吡啶配体之间存在分子间π-π堆积相互作用，面对面间距为3.61 (1) Å。此外，涉及未配位水（位于对称中心）、配位水分子和2-(1H-吡唑-3-基)吡啶配体的O-H⋯O氢键导致晶体结构中形成三维网络。
