Information card for entry 2019140

Structure parameters

• Chemical name: <i>catena</i>-Poly[[diaquabis(4-{4-[4-(pyridin-4-yl)phenoxy]phenyl}pyridine)nickel(II)]-μ~2~-naphthalene-2,6-dicarboxylato]
• Formula: C56 H42 N4 Ni O8
• Calculated formula: C56 H42 N4 Ni O8
• SMILES: [Ni]([OH2])([OH2])([n]1ccc(cc1)c1ccc(Oc2ccc(c3ccncc3)cc2)cc1)([n]1ccc(cc1)c1ccc(Oc2ccc(c3ccncc3)cc2)cc1)OC(=O)c1ccc2cc(ccc2c1)C(=O)O[Ni](OC(=O)c1ccc2cc(C(=O)[O-])ccc2c1)([OH2])([OH2])([n]1ccc(cc1)c1ccc(Oc2ccc(cc2)c2ccncc2)cc1)[n]1ccc(cc1)c1ccc(Oc2ccc(c3ccncc3)cc2)cc1
• Title of publication: A three-dimensional polycatenation framework: <i>catena</i>-poly[[diaquabis(4-{4-[4-(pyridin-4-yl)phenoxy]phenyl}pyridine)nickel(II)]-μ~2~-naphthalene-2,6-dicarboxylato]
• Authors of publication: Guo, Cui-Lian; Yao, Xiao-Qiang; Cheng, Yong-Qiang; Liu, Yan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: 1022 - 1025
• a: 11.4739 ± 0.0006 Å
• b: 15.9431 ± 0.0007 Å
• c: 13.4291 ± 0.0008 Å
• α: 90°
• β: 114.048 ± 0.007°
• γ: 90°
• Cell volume: 2243.4 ± 0.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes