Information card for entry 2016246

Structure parameters

• Chemical name: catena-poly[[[di-μ-but-2-enoato-κ^3^O:O,O';κ^3^O,O':O'-bis[diaquadibut-2-\ enoato-κO;κ^2^O,O'-erbium(III)]]-μ-4,4'-bipyridyl dioxide-κ^2^O:O'] 4,4'-bipyridyl dioxide solvate]
• Formula: C44 H54 Er2 N4 O20
• Calculated formula: C44 H54 Er2 N4 O20
• SMILES: [Er]123([O]=C(/C=C/C)[O]1[Er]14([O]=C(/C=C/C)[O]31)(OC(=[O]4)/C=C/C)(OC(=O)/C=C/C)([O]=n1ccc(cc1)c1ccn(=O)cc1)([OH2])[OH2])([O]=C(O2)/C=C/C)(OC(=O)/C=C/C)([O]=n1ccc(cc1)c1ccn(=[O][Er]234([O]=C(/C=C/C)[O]2[Er]25([O]=C(/C=C/C)[O]42)([O]=C(O5)/C=C/C)(OC(=O)/C=C/C)([OH2])[OH2])(OC(=[O]3)/C=C/C)(OC(=O)/C=C/C)([OH2])[OH2])cc1)([OH2])[OH2].O=n1ccc(cc1)c1ccn(=O)cc1.O=n1ccc(cc1)c1ccn(=O)cc1
• Title of publication: Three isomorphous Ln complexes: {[Ln~2~(bt)~6~(bno)(H~2~O)~4~]·bno}~<i>n~</i> (bt is but-2-enoate and bno is 4,4'-bipyridyl <i>N</i>,<i>N</i>'-dioxide), with Ln = Nd, Er and Y
• Authors of publication: Ana María Atria; María Teresa Garland; Ricardo Baggio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: m490 - m493
• a: 9.1731 ± 0.0009 Å
• b: 12.0358 ± 0.0012 Å
• c: 12.7221 ± 0.0013 Å
• α: 85.728 ± 0.002°
• β: 71.181 ± 0.001°
• γ: 69.099 ± 0.001°
• Cell volume: 1240.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0437
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes