Information card for entry 2230788

Structure parameters

• Chemical name: Piperazine-1,4-diium bis(pyridine-2,6-dicarboxylato- κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)cobaltate(II) tetrahydrate
• Formula: C18 H26 Co N4 O12
• Calculated formula: C18 H26 Co N4 O12
• SMILES: O.[Co]1234(OC(=O)c5[n]4c(C(=O)O3)ccc5)[n]3c(C(=O)O1)cccc3C(=O)O2.C1C[NH2+]CC[NH2+]1.O.O.O
• Title of publication: Piperazine-1,4-diium bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)cobaltate(II) tetrahydrate
• Authors of publication: Raissi Shabari, Akbar; Ghoddoosi, Nazanin; Pourayoubi, Mehrdad; Moradi, Shahram
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m985 - m986
• a: 7.9537 ± 0.0016 Å
• b: 13.42 ± 0.003 Å
• c: 21.004 ± 0.004 Å
• α: 90°
• β: 90.55 ± 0.03°
• γ: 90°
• Cell volume: 2241.8 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.043
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes