Information card for entry 2021002

Structure parameters

• Common name: <i>catena</i>-Poly[4-(pyridin-1-ium-4-yl)piperazin-1-ium [[(oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^)copper(II)]-μ-oxalato-κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^]]
• Formula: C13 H15 Cu N3 O8
• Calculated formula: C13 H15 Cu N3 O8
• SMILES: [Cu]12(OC(=O)C(=O)O1)OC(=O)C(=O)O2.[NH2+]1CCN(CC1)c1cc[nH+]cc1
• Title of publication: Effect of pH on the charge-assisted hydrogen-bonded assembly of the anionic [Cu(oxalate)~2~]^2{-^} building unit and <i>N</i>,<i>N</i>'-ditopic cations
• Authors of publication: Klongdee, Fatima; Boonmak, Jaursup; Youngme, Sujittra
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• a: 10.8492 ± 0.0007 Å
• b: 14.2931 ± 0.0007 Å
• c: 9.8604 ± 0.0005 Å
• α: 90°
• β: 109.543 ± 0.002°
• γ: 90°
• Cell volume: 1440.95 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0908
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes