Information card for entry 2229408

Structure parameters

• Chemical name: <i>catena</i>-Poly[4,4'-bipyridinium [[tetraaqua(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^) cerate(III)]-μ-pyridine-2,6-dicarboxylato-κ^4^<i>O</i>^2^:<i>O</i>^2'^, <i>N</i>,<i>O</i>^6^-[(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>, <i>O</i>^6^)cerate(III)]-μ-pyridine-2,6-dicarboxylato-κ^4^<i>O</i>^2^, <i>N</i>,<i>O</i>^6^:<i>O</i>^6'^] pentahydrate]
• Formula: C38 H40 Ce2 N6 O25
• Calculated formula: C38 H40 Ce2 N6 O25
• SMILES: [Ce]123456(OC(=O)c7[n]4c(ccc7)C(=O)O1)(OC(=O)c1[n]6c(ccc1)C(=O)O3)OC(=O)c1[n]5c(ccc1)C(O2)=[O][Ce]12([OH2])([OH2])([OH2])([OH2])(OC(=O)c3[n]2c(ccc3)C(=O)O1)[O]=C1O[Ce]23456(OC(=O)c7[n]4c1ccc7)(OC(=O)c1[n]6c(ccc1)C(=O)O3)OC(=O)c1[n]5c(ccc1)C(O2)=[O][Ce]12([OH2])([OH2])([OH2])([OH2])(OC(=O)c3[n]2c(ccc3)C(=O)O1).O.O.O.O.O.[nH+]1ccc(cc1)c1cc[nH+]cc1.O.O.O.O.O.[nH+]1ccc(cc1)c1cc[nH+]cc1
• Title of publication: <i>catena</i>-Poly[4,4'-bipyridinium [[tetraaqua(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)cerate(III)]-μ-pyridine-2,6-dicarboxylato-κ^4^<i>O</i>^2^:<i>O</i>^2'^,<i>N</i>,<i>O</i>^6^-[(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)cerate(III)]-μ-pyridine-2,6-dicarboxylato-κ^4^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^:<i>O</i>^6'^] pentahydrate]
• Authors of publication: Aghabozorg, Hossein; Omidvar, Sara; Mirzaei, Masoud; Notash, Behrouz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: m335 - m336
• a: 13.01 ± 0.003 Å
• b: 13.453 ± 0.003 Å
• c: 13.586 ± 0.003 Å
• α: 99.95 ± 0.03°
• β: 99.87 ± 0.03°
• γ: 104.58 ± 0.03°
• Cell volume: 2208.3 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes