Information card for entry 2233672

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[tetraaquaneodymium(III)]-di-μ-isonicotinato] chloride]
• Formula: C12 H16 Cl N2 Nd O8
• Calculated formula: C12 H16 Cl N2 Nd O8
• SMILES: [Nd]1([OH2])([OH2])([OH2])([OH2])([O]=C(c2ccncc2)O[Nd]([OH2])([OH2])([OH2])([OH2])[O]=C(O1)c1ccncc1)(OC(=O)c1ccncc1)OC(=O)c1ccncc1.[Cl-].[Cl-]
• Title of publication: <i>catena</i>-Poly[[[tetraaquaneodymium(III)]-di-μ-isonicotinato] chloride]
• Authors of publication: Xue, Jun-Hui; Hua, Xiao-Hui; Li, Chun-Ping; Xu, Yi-Zhuang; Wu, Jin-Guang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: m170 - m171
• a: 8.9223 ± 0.0018 Å
• b: 19.684 ± 0.004 Å
• c: 10.151 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1782.8 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.331
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes