Information card for entry 7102681

Structure parameters

• Common name: [Ni(TUP)4(H2O)2]SO4.2H2O
• Chemical name: [Ni(TUP)4(H2O)2]SO4.2H2O
• Formula: C52 H58 N12 Ni O12 S
• Calculated formula: C52 H58 N12 Ni O12 S
• Title of publication: Linear distortion of octahedral metal centres by multiple hydrogen bonds in modular ML(4) systems.
• Authors of publication: Turner, David R; Hursthouse, M B; Light, M E; Steed, Jonathan W
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 12
• Pages of publication: 1354 - 1355
• a: 18.028 ± 0.003 Å
• b: 18.028 ± 0.003 Å
• c: 8.1143 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2637.3 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No