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 Dec 24;67(Pt 1):m105. doi: 10.1107/S1600536810051949.
In the title compound, [Zn(C(8)H(3)NO(6))(C(8)H(7)N(3))(2)(H(2)O)]·0.5H(2)O, the Zn(II) atom shows a distorted octa-hedral ZnN(4)O(2) coordination environment and is bonded to two 3-(2-pyrid-yl)-1H-pyrazole ligands via the N atoms, one monodentate 4-nitro-phthalate ligand and one associated water mol-ecule. Additionally, one water of crystallization, with a site-occupation factor of 0.5, is present. The two 3-(2-pyrid-yl)-1H-pyrazole ligands are planar [r.m.s. deviations = 0.03 (1) and 0.35 (1) Å] and the dihedral angle between the two planar 3-(2-pyrid-yl)-1H-pyrazole ligands is 67.31 (4)°. Inter-molecular π-π stacking inter-actions between 3-(2-pyrid-yl)-1H-pyrazole ligands with a face-to-face separation of 3.64 (1) Å are observed. Moreover, the crystal structure is stabilized by O-H⋯O and N-H⋯O hydrogen bonds between the water of crystallization, the associated water mol-ecule and the 3-(2-pyrid-yl)-1H-pyrazole ligands.
在标题化合物[Zn(C₈H₃NO₆)(C₈H₇N₃)₂(H₂O)]·0.5H₂O中，Zn(II)原子呈现出扭曲的八面体ZnN₄O₂配位环境，通过N原子与两个3-(2-吡啶基)-1H-吡唑配体、一个单齿4-硝基邻苯二甲酸配体和一个配位水分子相连。此外，存在一个结晶水，其占位因子为0.5。两个3-(2-吡啶基)-1H-吡唑配体呈平面状[r.m.s.偏差分别为0.03 (1)和0.35 (1) Å]，两个平面3-(2-吡啶基)-1H-吡唑配体之间的二面角为67.31 (4)°。观察到3-(2-吡啶基)-1H-吡唑配体之间存在分子间π-π堆积相互作用，面对面间距为3.64 (1) Å。此外，晶体结构通过结晶水、配位水分子与3-(2-吡啶基)-1H-吡唑配体之间的O—H⋯O和N—H⋯O氢键得以稳定。
