Information card for entry 2217137

Structure parameters

• Chemical name: Poly[methanoltetrakis[μ~3~-5-(4-methoxyphenyl)pyrazole-3- carboxylato(2-)]tricopper(II)disodium(I)
• Formula: C45 H36 Cu3 N8 Na2 O13
• Calculated formula: C45 H36 Cu3 N8 Na2 O13
• SMILES: [Cu]12(n3[n]4[Cu]5([n]6n2c(c2ccc(OC)cc2)cc6C(=O)O5)OC(=O)c4cc3c2ccc(OC)cc2)n2[n]3[Cu]4([n]5n1c(c1ccc(OC)cc1)cc5C(=O)O4)OC(=O)c3cc2c1ccc(OC)cc1.[Na+].[Na+].OC
• Title of publication: Poly[methanoltetrakis[μ~3~-5-(4-methoxyphenyl)pyrazole-3-carboxylato(2{-})]tricopper(II)disodium(I)
• Authors of publication: An, Yue; Zhou, Guang-Hua; Mu, Ping-Ping; Zhou, Xiao-Xia; Xing, Yong-Heng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m114 - m114
• a: 14.9392 ± 0.0019 Å
• b: 11.2721 ± 0.0014 Å
• c: 28.03 ± 0.004 Å
• α: 90°
• β: 103.259 ± 0.002°
• γ: 90°
• Cell volume: 4594.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes