Information card for entry 2219817

Structure parameters

• Chemical name: μ-α-Methylglutarato-bis{aqua[bis(2-pyridylcarbonyl)aminato]copper(II)} trihydrate
• Formula: C30 H34 Cu2 N6 O13
• Calculated formula: C30 H34 Cu2 N6 O13
• SMILES: [Cu]12([n]3ccccc3C(=O)N1C(=O)c1[n]2cccc1)([OH2])OC(=O)C(CCC(=O)O[Cu]12([n]3ccccc3C(=O)N1C(=O)c1[n]2cccc1)[OH2])C.O.O.O
• Title of publication: μ-α-Methylglutarato-bis{aqua[bis(2-pyridylcarbonyl)aminato]copper(II)} trihydrate
• Authors of publication: Xie, Hong-Zhen; Pan, Wei-Juan; Xu, Wei; Lin, Jian-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: m1471 - m1472
• a: 7.2712 ± 0.0015 Å
• b: 26.91 ± 0.005 Å
• c: 34.207 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6693 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes