Information card for entry 7212142

Structure parameters

• Formula: C42 H42 N6 Na6 Ni3 O36
• Calculated formula: C42 H42 N6 Na6 Ni3 O36
• SMILES: c12ccc(C(=O)[O-])c[n]2[Ni]2([n]3cc(ccc3C(=O)O2)C(=O)[O-])(OC1=O)([OH2])OC(=O)c1ccc2[n](c1)[Ni]1(OC2=O)([OH2])([OH2])[n]2c(C(=O)O1)ccc(c2)C(=O)O[Ni]12([OH2])([n]3c(ccc(c3)C(=O)[O-])C(=O)O1)[n]1c(ccc(c1)C(=O)[O-])C(=O)O2.[Na+].[Na+].O.O.O.O.[Na+].[Na+].[Na+].[Na+].O.O.O.O
• Title of publication: Unprecedented coordination modes for PDC (pyridine-2,5-dicarboxylate) in polymorphic 3D heterobimetallic compounds α- and β-[MNa2(PDC)2(H2O)4], with M = Ni, Co
• Authors of publication: Calderon-Casado, Ainhoa; Barandika, Gotzone; Bazan, Begoña; Urtiaga, Miren-Karmele; Arriortua, María-Isabel
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1784
• a: 9.9953 ± 0.0007 Å
• b: 10.6963 ± 0.0007 Å
• c: 13.3207 ± 0.0007 Å
• α: 90.574 ± 0.005°
• β: 101.757 ± 0.005°
• γ: 113.449 ± 0.006°
• Cell volume: 1272.53 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No