Information card for entry 2013898

Structure parameters

• Common name: Diaquatetrakis(pyridine-2,6-dicarboxylato-κ^2^O^2^,O^6^)tetrakis(μ-pyridine- 3,5-dicarboxylic acid-κ^2^N:O)tetracopper(II)
• Formula: C56 H36 Cu4 N8 O34
• Calculated formula: C56 H36 Cu4 N8 O34
• SMILES: c1[n](cc(cc1C(=O)O)C(=O)O)[Cu]12([n]3c(cccc3C(=O)O1)C(=O)O2)[OH2].c12C(=O)O[Cu]34([n]1c(C(=O)O3)ccc2)[O]=C(c1c[n](cc(c1)C(=O)O)[Cu]12([n]3c(cccc3C(=O)O1)C(=O)O2)[O]=C(c1c[n]4cc(c1)C(=O)O)O)O.c1c(cc(c[n]1[Cu]12([n]3c(cccc3C(=O)O1)C(=O)O2)[OH2])C(=O)O)C(=O)O
• Title of publication: Diaquatetrakis(pyridine-2,6-dicarboxylato-κ^2^<i>O</i>^2^,<i>O</i>^6^)tetrakis(μ-pyridine-3,5-dicarboxylic acid-κ^2^<i>N</i>:<i>O</i>)tetracopper(II): a copper complex with tetrameric molecular units
• Authors of publication: Chaigneau, Julienne; Marrot, Jerome; Riou, Didier
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: m101 - m103
• a: 7.135 ± 0.0002 Å
• b: 11.8614 ± 0.0001 Å
• c: 17.0675 ± 0.0003 Å
• α: 96.48 ± 0.001°
• β: 94.971 ± 0.001°
• γ: 95.229 ± 0.001°
• Cell volume: 1422.36 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.097
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes