Information card for entry 2020452

Structure parameters

• Chemical name: Poly[diaquabis(μ~4~-biphenyl-3,4',5-tricarboxylato-κ^4^<i>O</i>^3^:<i>O</i>^3'^:<i>O</i>^5^:<i>O</i>^4'^)tris[μ~2~-1,4-bis(1<i>H</i>-imidazol-1-yl)benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^]dicopper(II)dicopper(I)]
• Formula: C66 H48 Cu4 N12 O14
• Calculated formula: C66 H48 Cu4 N12 O14
• Title of publication: A three-dimensional mixed-valence Cu^II^/Cu^I^ coordination polymer constructed from biphenyl-3,4',5-tricarboxylate and 1,4-bis(1<i>H</i>-imidazol-1-yl)benzene ligands
• Authors of publication: Liu, Ya-Hui; Lu, Li-Ping; Zhu, Miao-Li; Su, Feng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 358 - 362
• a: 11.898 ± 0.002 Å
• b: 28.663 ± 0.006 Å
• c: 8.343 ± 0.002 Å
• α: 90°
• β: 97.77 ± 0.03°
• γ: 90°
• Cell volume: 2819.1 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.72 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes