Information card for entry 2210263

Structure parameters

• Chemical name: Poly[di-μ~2~-aqua-μ-pyrazole-3,5-dicarboxylato-copper(II)]
• Formula: C5 H6 Cu N2 O6
• Calculated formula: C5 H6 Cu N2 O6
• SMILES: [Cu]123([n]4c(cc(C(=O)[O-])[nH]4)C(=O)O1)([OH2][Cu]1([n]4c(cc(C(=O)O[Cu]56([OH2][Cu]7([n]8c(cc(C(=O)O3)[nH]8)C(=O)O7)([OH2])[OH2]6)([n]3c(cc(C(=O)[O-])[nH]3)C(=O)O5)[OH2])[nH]4)C(=O)O1)([OH2]2)[OH2])[OH2]
• Title of publication: Poly[di-μ~2~-aqua-μ-pyrazole-3,5-dicarboxylato-copper(II)]
• Authors of publication: Han, Zheng-Bo; Ma, Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m2236 - m2237
• a: 6.8178 ± 0.0007 Å
• b: 7.4015 ± 0.0008 Å
• c: 8.5079 ± 0.0009 Å
• α: 104.775 ± 0.002°
• β: 90.733 ± 0.002°
• γ: 111.497 ± 0.002°
• Cell volume: 383.55 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0311
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes