Information card for entry 2234324

Structure parameters

• Chemical name: Bis(guanidinium) tris(pyridine-2,6-dicarboxylato- κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zirconate(II) tetrahydrate
• Formula: C23 H29 N9 O16 Zr
• Calculated formula: C23 H29 N9 O16 Zr
• SMILES: c12cccc3C(=O)O[Zr]4567([n]23)([n]2c(cccc2C(=O)O7)C(=O)O4)(OC1=O)[n]1c(cccc1C(=O)O6)C(=O)O5.NC(=[NH2+])N.O.O.NC(=[NH2+])N.O.O
• Title of publication: Bis(guanidinium) tris(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zirconate(II) tetrahydrate
• Authors of publication: Tabatabaee, Masoumeh; Adineh, Mahnaz; Derikvand, Zohreh; Attar Gharamaleki, Jafar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: m462 - m463
• a: 17.2444 ± 0.0009 Å
• b: 10.8583 ± 0.0005 Å
• c: 16.5268 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3094.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes