Information card for entry 4313541

Structure parameters

• Formula: C41 H52 N24 Ni2 O19
• Calculated formula: C41 H52 N24 Ni2 O19
• SMILES: [Ni]1234([OH2])[n]5ccccc5C(N)=[N]1NC1=[N]2NC(=N[N]2[Ni]56([OH2])([n]7c(C=2N)cccc7)[n]2ccccc2C(N)=[N]5NC2=[N]6NC(=N[N]3=C(N)c3[n]4cccc3)c3c2cccc3)c2c1cccc2.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].OC.O.O.O.O
• Title of publication: Self-Assembled Dinuclear, Trinuclear, Tetranuclear, Pentanuclear, and Octanuclear Ni(II) Complexes of a Series of Polytopic Diazine Based Ligands: Structural and Magnetic Properties
• Authors of publication: Zhiqiang Xu; Laurence K. Thompson; Victoria A. Milway; Liang Zhao; Timothy Kelly; David O. Miller
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 2950 - 2959
• a: 14.9366 ± 0.0012 Å
• b: 18.6121 ± 0.0015 Å
• c: 20.5834 ± 0.0017 Å
• α: 90°
• β: 108.862 ± 0.002°
• γ: 90°
• Cell volume: 5414.9 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No