Information card for entry 2015529

Structure parameters

• Chemical name: Poly[tetra-μ-aqua-hexaaqua-μ~3~-malonato-dinitratodibarium(II)nickel(II)]
• Formula: C6 H24 Ba2 N2 Ni O24
• Calculated formula: C6 H24 Ba2 N2 Ni O24
• SMILES: C1(=O)CC(=O)O[Ni]2(O1)([OH2])(OC(=O)CC(=O)O2)[OH2].N(=O)(=O)[O-].[Ba+2].O.O.O.O.N(=O)(=O)[O-].[Ba+2].O.O.O.O
• Title of publication: Poly[tetra-μ-aqua-hexaaquadi-μ~3~-malonato-dinitratodibarium(II)nickel(II)]
• Authors of publication: Guo, Ming-Lin; Cao, Hong-Xia
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m431 - m433
• a: 7.1193 ± 0.0013 Å
• b: 9.3307 ± 0.0016 Å
• c: 9.8866 ± 0.0017 Å
• α: 110.428 ± 0.002°
• β: 104.24 ± 0.002°
• γ: 95.622 ± 0.003°
• Cell volume: 584.19 ± 0.18 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0246
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes