Information card for entry 7039787

Structure parameters

• Formula: C88 H96 N28 Ni3 O24 W2
• Calculated formula: C88 H74 N28 Ni3 O13 W2
• SMILES: [W]12(C#[N][Ni]34([N]#C[W](C#[N][Ni]56([N]#C1)([n]1ccc(cc1c1[n]5ccc(c1)OC)OC)[n]1ccc(cc1c1[n]6ccc(c1)OC)OC)(C#[N][Ni]15([N]#C2)([n]2ccc(cc2c2[n]1ccc(c2)OC)OC)[n]1ccc(cc1c1[n]5ccc(c1)OC)OC)(C#N)(C#N)(C#N)(C#N)C#N)([n]1ccc(cc1c1[n]3ccc(c1)OC)OC)[n]1ccc(cc1c1[n]4ccc(c1)OC)OC)(C#N)(C#N)(C#N)(C#N)C#N.O
• Title of publication: Ligand dependent topology and spontaneous resolution in high-spin cyano-bridged Ni3W2 clusters.
• Authors of publication: Nowicka, Beata; Reczyński, Mateusz; Rams, Michał; Wasiutyński, Tadeusz; Nitek, Wojciech; Sieklucka, Barbara
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 31
• Pages of publication: 12423 - 12431
• a: 20.844 ± 0.005 Å
• b: 22.424 ± 0.005 Å
• c: 24.033 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 11233 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No