Information card for entry 2020398

Structure parameters

• Chemical name: Poly[[diaqua[μ~4~-4,4'-(1,4-phenylenedioxy)bis(benzene-1,2-dicarboxylato)]bis(2,2'-bipyridine)dizinc(II)] monohydrate]
• Formula: C42 H34 N4 O14 Zn2
• Calculated formula: C42 H34 N4 O14 Zn2
• SMILES: [Zn]12([OH2])([n]3ccccc3c3[n]2cccc3)OC(=O)c2c(cc(cc2)Oc2ccc(cc2)Oc2cc(C(=O)[O-])c(C(=O)[O-])cc2)C(=O)O[Zn]2([OH2])([n]3c(c4[n]2cccc4)cccc3)OC(=O)c2c(C(=O)O1)cc(cc2)Oc1ccc(cc1)Oc1cc(c(cc1)C(=O)O[Zn]1([OH2])[n]2c(c3[n]1cccc3)cccc2)C(=O)O[Zn]1([OH2])[n]2c(c3[n]1cccc3)cccc2.O.O.O.O
• Title of publication: Assembly of Zn^II^ and Cd^II^ coordination polymers based on a flexible multicarboxylate ligand and nitrogen-containing auxiliary ligands through a mixed-ligand synthetic strategy: syntheses, structures and fluorescence properties
• Authors of publication: Lu, Ji-Tao; Meng, Dan-Dan; Meng, Qing-Guo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 99 - 104
• a: 9.5585 ± 0.0005 Å
• b: 10.0434 ± 0.0004 Å
• c: 10.6027 ± 0.0005 Å
• α: 92.365 ± 0.004°
• β: 94.032 ± 0.004°
• γ: 103.509 ± 0.004°
• Cell volume: 985.5 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71065 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes