Information card for entry 4306739

Structure parameters

• Formula: C96 H144 N48 Na2 Ni12 O34
• Calculated formula: C72 H86 N48 Na2 Ni12 O28
• SMILES: c1[n]2c(C=[N]3O[Ni]4567[n]8ccccc8C=[N]4O[Ni]489([OH]5[Ni]5([OH2])([OH2])([n]%10ccccc%10C=[N]5O8)[N]7=N#N)[OH]5[Ni]78(O[N]%10=Cc%11[n](cccc%11)[Ni]23%10([N]6=N#N)[N]7=N#N)([N](O9)=Cc2[n]8cccc2)[N](=N#N)[Ni]25([OH2])([n]3ccccc3C=[N]2O4)[OH2])ccc1.[Na+].O.O
• Title of publication: Unusual Structural Types in Nickel Cluster Chemistry from the Use of Pyridyl Oximes: Ni5, Ni12Na2, and Ni14 Clusters
• Authors of publication: Theocharis C. Stamatatos; Albert Escuer; Khalil A. Abboud; Catherine P. Raptopoulou; Spyros P. Perlepes; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11825 - 11838
• a: 13.7676 ± 0.0012 Å
• b: 16.2729 ± 0.0014 Å
• c: 17.5222 ± 0.0014 Å
• α: 102.327 ± 0.002°
• β: 108.53 ± 0.002°
• γ: 107.775 ± 0.002°
• Cell volume: 3328.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0693
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 0.761
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No