Information card for entry 2019544

Structure parameters

• Chemical name: (μ-Benzene-1,2,4,5-tetracarboxylato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^4^,<i>O</i>^5^)bis(aqua{bis[(pyridin-2-yl)methyl]amine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}nickel(II)) bis{triaquabis[(pyridin-2-yl)methyl]amine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}nickel(II)} benzene-1,2,4,5-tetracarboxylate hexahydrate
• Formula: C68 H84 N12 Ni4 O30
• Calculated formula: C68 H84 N12 Ni4 O30
• SMILES: c1[n]2[Ni]34([n]5ccccc5C[NH]4Cc2ccc1)([OH2])OC(=O)c1cc2c(cc1C(=O)O3)C(=O)O[Ni]13([n]4ccccc4C[NH]1Cc1cccc[n]31)([OH2])OC2=O.c1(C(=O)[O-])cc(c(cc1C(=O)[O-])C(=O)[O-])C(=O)[O-].c12C[NH]3Cc4cccc[n]4[Ni]3([n]1cccc2)([OH2])([OH2])[OH2].O.O.O.c1cccc2C[NH]3Cc4cccc[n]4[Ni]3([n]12)([OH2])([OH2])[OH2].O.O.O
• Title of publication: Two nickel(II) bis[(pyridin-2-yl)methyl]amine complexes with homophthalic and benzene-1,2,4,5-tetracarboxylic acids
• Authors of publication: Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: 541 - 546
• a: 9.8485 ± 0.0006 Å
• b: 10.7208 ± 0.0006 Å
• c: 19.4924 ± 0.0011 Å
• α: 85.008 ± 0.001°
• β: 82.823 ± 0.001°
• γ: 65.293 ± 0.0008°
• Cell volume: 1853.65 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes