Information card for entry 2014157

Structure parameters

• Chemical name: Poly[[[(1,10-phenanthroline-κ^2^N,N')zinc(II)]-μ~3~- 5-hydroxyisophthalato-κ^4^O'O':O'':O'''] monohydrate]
• Formula: C20 H14 N2 O6 Zn
• Calculated formula: C20 H14 N2 O6 Zn
• SMILES: [Zn]123([n]4cccc5ccc6ccc[n]2c6c45)[O]=C(O1)c1cc(cc(O)c1)C(O[Zn]124([n]5cccc6ccc7ccc[n]4c7c56)[O]=C(O1)c1cc(cc(O)c1)C(=O)O3)=[O][Zn]134([n]5cccc6ccc7ccc[n]4c7c56)[O]=C(O1)c1cc(cc(O)c1)C(O[Zn]14([n]5cccc6ccc7ccc[n]4c7c56)[O]=C(O1)c1cc(cc(O)c1)C(=O)O3)=[O]2.O.O.O.O
• Title of publication: Poly[[[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II)]-μ~3~-5-hydroxyisophthalato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'':<i>O</i>'''] monohydrate]
• Authors of publication: Cao, Xin-Yi; Zhang, Jian; Kang, Yao; Cheng, Jian-Kai; Li, Zhao-Ji; Wang, Xiao-Qin; Wen, Yi-Hang; Yao, Yuan-Gen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: m350 - m352
• a: 8.764 ± 0.0004 Å
• b: 12.109 ± 0.0006 Å
• c: 17.044 ± 0.0008 Å
• α: 90°
• β: 101.846 ± 0.001°
• γ: 90°
• Cell volume: 1770.24 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes