Information card for entry 2017169

Structure parameters

• Chemical name: <i>catena</i>-Poly[[tetraaquabis(1<i>H</i>-pyrazole-κ<i>N</i>^2^)nickel(II)] [[diaquabis(1<i>H</i>-pyrazole-κ<i>N</i>^2^)nickel(II)]- μ-benzene-1,2,4,5-tetracarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^4^] tetrahydrate]
• Formula: C22 H38 N8 Ni2 O18
• Calculated formula: C22 H38 N8 Ni2 O18
• SMILES: [Ni]([OH2])([OH2])(OC(=O)c1c(cc(c(c1)C(=O)[O-])C(=O)[O-])C(=O)[O-])([n]1[nH]ccc1)([n]1[nH]ccc1)OC(=O)c1c(C(=O)[O-])cc(c(C(=O)[O-])c1)C(=O)O[Ni]([OH2])([OH2])([n]1[nH]ccc1)[n]1[nH]ccc1.[Ni]([OH2])([OH2])([OH2])([OH2])([n]1[nH]ccc1)[n]1[nH]ccc1.O.O.O.O.[Ni]([OH2])([OH2])([OH2])([OH2])([n]1[nH]ccc1)[n]1[nH]ccc1.O.O.O.O
• Title of publication: Two polymeric structures with a benzene-1,2,4,5-tetracarboxylate ligand acting in μ~2~- and μ~4~-bridging modes
• Authors of publication: Atria, Ana María; Corsini, Gino; González, Lissette; Garland, Maria Teresa; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: m241 - m245
• a: 7.6399 ± 0.0012 Å
• b: 10.7925 ± 0.0017 Å
• c: 11.4616 ± 0.0019 Å
• α: 73.224 ± 0.003°
• β: 74.613 ± 0.002°
• γ: 71.287 ± 0.003°
• Cell volume: 841.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes