Information card for entry 4307310

Structure parameters

• Formula: C108 H96 Co2 N24 Ni3
• Calculated formula: C108 H96 Co2 N24 Ni3
• SMILES: [Co]12(C#N)(C#N)(C#N)C#[N][Ni]34([N]#C[Co](C#N)(C#N)(C#N)(C#[N][Ni]56([N]#C1)([n]1cc(c(c7c1c1[n]5cc(c(c1cc7)C)C)C)C)[n]1cc(c(c5c1c1[n]6cc(c(c1cc5)C)C)C)C)C#[N][Ni]15([N]#C2)([n]2cc(c(c6c2c2[n]1cc(c(c2cc6)C)C)C)C)[n]1cc(c(c2c1c1[n]5cc(c(c1cc2)C)C)C)C)([n]1cc(c(c2c1c1[n]3cc(c(c1cc2)C)C)C)C)[n]1cc(c(c2c1c1[n]4cc(c(c1cc2)C)C)C)C
• Title of publication: Systematic Investigation of Trigonal-Bipyramidal Cyanide-Bridged Clusters of the First-Row Transition Metals
• Authors of publication: Mikhail Shatruk; Kristen E. Chambers; Andrey V. Prosvirin; Kim R. Dunbar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 5155 - 5165
• a: 19.225 ± 0.002 Å
• b: 25.009 ± 0.003 Å
• c: 24.716 ± 0.003 Å
• α: 90°
• β: 98.031 ± 0.002°
• γ: 90°
• Cell volume: 11767 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1237
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No