Information card for entry 2207263

Structure parameters

• Chemical name: Poly[piperazinium(2+) [hexaaquabis(μ~3~-benzene-1,3,5- tricarboxylato)dinickel(II)] dihydrate]
• Formula: C22 H34 N2 Ni2 O20
• Calculated formula: C22 H34 N2 Ni2 O20
• SMILES: [Ni]([OH2])([OH2])([OH2])([OH2])OC(=O)c1cc(cc(c1)C(=O)[O-])C1=O[Ni]2(O1)([OH2])([OH2])[O]=C(O2)c1cc(cc(c1)C(=O)[O-])C(=O)O[Ni]([OH2])([OH2])([OH2])([OH2])OC(=O)c1cc(cc(c1)C(=O)[O-])C1=O[Ni]2(O1)([OH2])([OH2])[O]=C(O2)c1cc(cc(c1)C(=O)[O-])C(=O)[O-].O.O.O.O.[NH2+]1CC[NH2+]CC1.[NH2+]1CC[NH2+]CC1
• Title of publication: Poly[piperazinium(2+) [hexaaquabis(μ~3~-benzene-1,3,5-tricarboxylato)dinickel(II)] dihydrate]
• Authors of publication: Han, Jin-Yu; Wei, Wen-Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: m2242 - m2243
• a: 7.136 ± 0.003 Å
• b: 10.515 ± 0.004 Å
• c: 10.517 ± 0.004 Å
• α: 110.553 ± 0.004°
• β: 91.344 ± 0.005°
• γ: 102.424 ± 0.005°
• Cell volume: 717.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes