Information card for entry 2230176

Structure parameters

• Chemical name: Propane-1,2-diaminium tris(pyridine-2,6-dicarboxylato- κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zirconate(IV) trihydrate
• Formula: C24 H27 N5 O15 Zr
• Calculated formula: C24 H27 N5 O15 Zr
• SMILES: c1cc2[n]3[Zr]4567(OC2=O)(OC(=O)c2[n]4c(C(=O)O5)ccc2)(OC(=O)c3c1)OC(=O)c1[n]7c(C(=O)O6)ccc1.O.O.[NH3+]C(C[NH3+])C.O
• Title of publication: Propane-1,2-diaminium tris(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zirconate(IV) trihydrate
• Authors of publication: Pasdar, Hoda; Shakiba, Shahrzad; Aghabozorg, Hossein; Notash, Behrouz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m587
• a: 10.515 ± 0.002 Å
• b: 19.195 ± 0.004 Å
• c: 14.149 ± 0.003 Å
• α: 90°
• β: 103.39 ± 0.03°
• γ: 90°
• Cell volume: 2778.1 ± 1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1282
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.2055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes