Information card for entry 2017191

Structure parameters

• Chemical name: (μ-benzene-1,2,4,5-tetracarboxylato- κ^2^<i>O</i>^1^:<i>O</i>^4^)bis[aquabis(2,2-methylpropane-1,3-diamine- κ^2^<i>N</i>,<i>N</i>')nickel(II)] methanol disolvate tetrahydrate
• Formula: C32 H78 N8 Ni2 O16
• Calculated formula: C32 H78 N8 Ni2 O16
• SMILES: C1C(C[NH2][Ni]2([NH2]1)([NH2]CC(C[NH2]2)(C)C)([OH2])OC(=O)c1c(C(=O)[O-])cc(c(c1)C(=O)[O-])C(=O)O[Ni]12([NH2]CC(C[NH2]1)(C)C)([NH2]CC(C[NH2]2)(C)C)[OH2])(C)C.CO.O.O.CO.O.O
• Title of publication: Two polymeric nickel(II) complexes with aromatic benzene-1,2,4,5-tetracarboxylate and pyridine-2,5-dicarboxylate linkers
• Authors of publication: Atria, Ana María; Corsini, Gino; González, Lissette; Garland, Maria Teresa; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: m250 - m254
• a: 10.6492 ± 0.001 Å
• b: 20.914 ± 0.002 Å
• c: 11.3422 ± 0.0011 Å
• α: 90°
• β: 109.662 ± 0.002°
• γ: 90°
• Cell volume: 2378.8 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes