Information card for entry 2214718

Structure parameters

• Chemical name: poly[diaqua(1,10-phenanthroline)(μ~3~-pyrazole-3,5- dicarboxylato)tricopper(II)],
• Formula: C34 H22 Cu3 N8 O10
• Calculated formula: C34 H22 Cu3 N8 O10
• SMILES: C1(=O)c2cc3C(=O)O[Cu]4([n]3n2[Cu]2([n]3cccc5ccc6ccc[n]2c6c35)(O1)[OH2])[n]1c(cc2C(=O)O[Cu]3(n12)([n]1cccc2ccc5ccc[n]3c5c12)[OH2])C(=O)O4
• Title of publication: A two-dimensional coordination polymer containing linear trinuclear copper(II) clusters
• Authors of publication: Ji-Jiang Wang; Bo Zhang; Hui-Ming Shu; Chuan-Qin Du; Huai-Ming Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2190 - m2190
• a: 12.6709 ± 0.0013 Å
• b: 15.725 ± 0.0016 Å
• c: 7.9628 ± 0.0008 Å
• α: 90°
• β: 97.62 ± 0.001°
• γ: 90°
• Cell volume: 1572.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes