Information card for entry 2223520

Structure parameters

• Common name: Ni(btec)(H2O)2
• Chemical name: <i>catena</i>-Poly[bis(4-aminopyridinium) [[tetraaquanickel(II)]-μ-benzene-1,2,4,5-tetracarboxylato] dihydrate]
• Formula: C20 H28 N4 Ni O14
• Calculated formula: C20 H28 N4 Ni O14
• SMILES: [Ni]([OH2])([OH2])([OH2])([OH2])OC(=O)c1c(C(=O)[O-])cc(c(c1)C(=O)[O-])C(=O)O[Ni](OC(=O)c1c(cc(c(c1)C(=O)[O-])C(=O)[O-])C(=O)[O-])([OH2])([OH2])([OH2])[OH2].O.O.O.O.[nH+]1ccc(N)cc1.[nH+]1ccc(N)cc1.[nH+]1ccc(N)cc1.[nH+]1ccc(N)cc1
• Title of publication: <i>catena</i>-Poly[bis(4-aminopyridinium) [[tetraaquanickel(II)]-μ-benzene-1,2,4,5-tetracarboxylato] dihydrate]
• Authors of publication: Rotondo, Archimede; Bruno, Giuseppe; Messina, Fabio; Nicoló, Francesco
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: m1203 - m1204
• a: 7.2115 ± 0.0001 Å
• b: 9.347 ± 0.0001 Å
• c: 10.6322 ± 0.0002 Å
• α: 112.72 ± 0.001°
• β: 108.83 ± 0.001°
• γ: 95.582 ± 0.001°
• Cell volume: 605.128 ± 0.018 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0199
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for all reflections included in the refinement: 0.0547
• 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