Information card for entry 2216942

Structure parameters

• Chemical name: Poly[piperazinediium [aquabis(μ-pyridine-2,5-dicarboxylato)zincate] dihydrate]
• Formula: C18 H24 N4 O11 Zn
• Calculated formula: C18 H24 N4 O11 Zn
• SMILES: [Zn]12(OC(=O)c3[n]1cc(cc3)C(=O)[O-])(OC(=O)c1[n]2cc(cc1)C(=O)[O-])([OH2])OC(=O)c1ccc2[n]([Zn]3(OC(=O)c4[n]3cc(cc4)C(=O)[O-])(OC2=O)[OH2])c1.[NH2+]1CC[NH2+]CC1.O.O.[NH2+]1CC[NH2+]CC1.O.O
• Title of publication: Poly[piperazinediium [aquabis(μ-pyridine-2,5-dicarboxylato)zincate] dihydrate]
• Authors of publication: Aghabozorg, Hossein; Derikvand, Zohreh; Nemati, Andya; Bahrami, Zohreh; Attar Gharamaleki, Jafar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m111 - m111
• a: 13.1752 ± 0.0005 Å
• b: 11.9066 ± 0.0005 Å
• c: 13.6902 ± 0.0005 Å
• α: 90°
• β: 100.567 ± 0.001°
• γ: 90°
• Cell volume: 2111.19 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0301
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes