Information card for entry 2227896

Structure parameters

• Chemical name: [μ-2,3,5,6-Tetrakis(2-pyridyl)pyrazine- κ^6^<i>N</i>^6^,<i>N</i>^1^,<i>N</i>^2^:<i>N</i>^3^,<i>N</i>^4^,<i>N</i>^5^] bis[diaqua(dihydrogen <i>m</i>-phenylenediphosphonato-κ<i>O</i>)nickel(II)] dihydrate
• Formula: C36 H40 N6 Ni2 O18 P4
• Calculated formula: C36 H40 N6 Ni2 O18 P4
• SMILES: c1cccc2[n]1[Ni]1([n]3c2c2[n]4c(c3c3[n]1cccc3)c1[n](cccc1)[Ni]4([n]1c2cccc1)(OP(=O)(c1cc(ccc1)P(=O)([O-])O)O)([OH2])[OH2])([OH2])([OH2])OP(=O)(c1cc(ccc1)P(=O)(O)[O-])O.O.O
• Title of publication: [μ-2,3,5,6-Tetrakis(2-pyridyl)pyrazine-κ^6^<i>N</i>^6^,<i>N</i>^1^,<i>N</i>^2^:<i>N</i>^3^,<i>N</i>^4^,<i>N</i>^5^]bis[diaqua(dihydrogen <i>m</i>-phenylenediphosphonato-κ<i>O</i>)nickel(II)] dihydrate
• Authors of publication: DeBurgomaster, Paul; Zubieta, Jon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1424 - m1425
• a: 7.9702 ± 0.0006 Å
• b: 10.0785 ± 0.0008 Å
• c: 14.096 ± 0.0012 Å
• α: 85.386 ± 0.002°
• β: 81.707 ± 0.001°
• γ: 69.364 ± 0.001°
• Cell volume: 1048.03 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.322
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes