Information card for entry 2222191

Structure parameters

• Chemical name: <i>catena</i>-Poly[[tetraaquanickel(II)]-μ~3~-benzene-1,3,5-tricarboxylato- 3':1:2-κ^4^<i>O</i>^1^:<i>O</i>^3^,<i>O</i>^3'^:<i>O</i>^5^- [tetraaquanickel(II)]-\μ~2~-benzene-1,3,5-tricarboxylato- 2:3κ^2^<i>O</i>^1^:<i>O</i>^3^-[tetraaquanickel(II)]]
• Formula: C18 H30 Ni3 O24
• Calculated formula: C18 H30 Ni3 O24
• SMILES: [Ni]1([OH2])([OH2])([OH2])([OH2])[O]=C(O1)c1cc(cc(c1)C(=O)O[Ni]([OH2])([OH2])([OH2])([OH2])OC(=O)c1cc(cc(c1)C(=O)[O-])C(=O)[O-])C(=O)O[Ni]([OH2])([OH2])([OH2])([OH2])OC(=O)c1cc(C(=O)[O-])cc(c1)C(=O)O[Ni]([OH2])([OH2])([OH2])([OH2])OC(=O)c1cc(C(=O)O[Ni]([OH2])([OH2])([OH2])[OH2])cc(c1)C1=O[Ni](O1)([OH2])([OH2])([OH2])[OH2]
• Title of publication: <i>catena</i>-Poly[[tetraaquanickel(II)]-μ~3~-benzene-1,3,5-tricarboxylato-3':1:2-κ^4^<i>O</i>^1^:<i>O</i>^3^,<i>O</i>^3'^:<i>O</i>^5^-[tetraaquanickel(II)]-μ~2~-benzene-1,3,5-tricarboxylato-2:3κ^2^<i>O</i>^1^:<i>O</i>^3^-[tetraaquanickel(II)]]
• Authors of publication: Hsu, Shih-Chen; Chiang, Pei-Hsuan; Chang, Chih-Hsien; Lin, Chia-Her
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: m625 - m626
• a: 17.3394 ± 0.001 Å
• b: 12.8724 ± 0.0007 Å
• c: 6.5462 ± 0.0003 Å
• α: 90°
• β: 111.609 ± 0.002°
• γ: 90°
• Cell volume: 1358.42 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes