Information card for entry 2220834

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[triaqua(nitrato-κ^2^<i>O</i>,<i>O</i>')neodymium(III)]- bis(μ~2~-pyridinium-4-carboxylato-κ^2^<i>O</i>:<i>O</i>')] bis(perchlorate) monohydrate]
• Formula: C12 H18 Cl2 N3 Nd O19
• Calculated formula: C12 H18 Cl2 N3 Nd O19
• SMILES: [Nd]12(ON(=[O]1)=O)([OH2])([OH2])([OH2])OC(c1cc[nH+]cc1)=[O][Nd]1(OC(=O)c3cc[nH+]cc3)(OC(=O)c3cc[nH+]cc3)(ON(=[O]1)=O)([OH2])([OH2])([OH2])[O]=C(c1cc[nH+]cc1)O2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: <i>catena</i>-Poly[[[triaqua(nitrato-κ^2^<i>O</i>,<i>O</i>')neodymium(III)]-bis(μ~2~-pyridinium-4-carboxylato-κ^2^<i>O</i>:<i>O</i>')] bis(perchlorate) monohydrate]
• Authors of publication: Pu, Jia-Zhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: m146 - m147
• a: 8.3962 ± 0.0007 Å
• b: 10.1119 ± 0.0008 Å
• c: 14.7229 ± 0.0012 Å
• α: 81.663 ± 0.001°
• β: 79.601 ± 0.001°
• γ: 71.334 ± 0.001°
• Cell volume: 1159.68 ± 0.16 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes