Information card for entry 2211633

Structure parameters

• Chemical name: Poly[[[aqua(1,10-phenanthroline-κ^2^N,N')nickel(II)]-μ~3~- 4,4'-(ethene-1,2-diyl)dibenzoato-μ~2~-4,4'-(ethene-1,2-diyl)dibenzoato] monohydrate]
• Formula: C28 H22 N2 Ni O6
• Calculated formula: C28 H22 N2 Ni O6
• SMILES: [Ni]12([OH2])([n]3c4c(ccc3)ccc3ccc[n]2c43)[O]=C(O1)c1ccc(cc1)/C=C/c1ccc(cc1)C1=[O][Ni]2(O1)([OH2])([n]1c3c(ccc1)ccc1ccc[n]2c31)OC(=O)c1ccc(cc1)/C=C/c1ccc(cc1)C(=O)O[Ni]12([OH2])([n]3c4c(ccc3)ccc3ccc[n]2c43)[O]=C(O1)c1ccc(cc1)/C=C/c1ccc(cc1)C1=[O][Ni]2(O1)([OH2])([n]1c3c(ccc1)ccc1ccc[n]2c31)OC(=O)c1ccc(cc1)/C=C/c1ccc(cc1)C(=O)[O-].O.O.O.O
• Title of publication: Poly[[[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II)]-μ~3~-4,4'-(ethene-1,2-diyl)dibenzoato-μ~2~-4,4'-(ethene-1,2-diyl)dibenzoato] monohydrate]
• Authors of publication: Wang, Huan-Yu; Gao, Shan; Huo, Li-Hua; Zhao, Jing-Gui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3395 - m3397
• a: 10.055 ± 0.004 Å
• b: 11.476 ± 0.005 Å
• c: 11.793 ± 0.005 Å
• α: 104.101 ± 0.019°
• β: 103.065 ± 0.016°
• γ: 107.632 ± 0.016°
• Cell volume: 1189.8 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0504
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes