Information card for entry 7107246

Structure parameters

• Formula: C43 H95 N74 Ni13 O17
• Calculated formula: C42.5 H95 N74 Ni13 O17
• SMILES: [Ni]12345[N]([Ni]6789[N]([Ni]%10%11%12([N]#N=[N]1)[N](O)=C(C=[N]%10O[Ni]1%10%13([N]6([Ni]6%14%15%16[N]7([Ni]7%17([N]6([Ni]6%18%19([N]%17([Ni]%17([N]7=N#N)([N]6=N#N)([N](O)=C(C[N]%17(C)C)C)[OH2])=N#N)[N]%14([Ni]67%14%17[N]%16([Ni]%16%20([N]1%15=N#N)([N]%13([Ni]1([N]%10=N#N)([N]%16=N#N)([N](O)=C(C[N]1(C)C)C)[OH]C)=N#N)[O]%17[N]1[Ni]%10([N]6=N#N)([N]#N=N[Ni]6%13([N]7=N#N)([N](O%18)=CC(=[N]6O)C)[N]([O]%19%14)=C(C[N]%13(C)C)C)([N](CC=1C)(C)C)[N](O%20)=CC(=[N]%10O)C)=N#N)=N#N)=N#N)(O[N]3=CC(=[N]2O)C)[O]8[N]4=C(C[N]5(C)C)C)=N#N)=N#N)[O]9[N]%12=C(C[N]%11(C)C)C)C)=N#N)=N#N.O
• Title of publication: A novel high-spin tridecanuclear NiII cluster with an azido-bridged core exhibiting disk-like topology
• Authors of publication: Gabriel Brunet; Fatemah Habib; Cyril Cook; Thushan Pathmalingam; Francis Loiseau; Ilia Korobkov; T.J.Burchell; Andre Beauchemin; Muralee Murugesu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1287
• a: 19.046 ± 0.003 Å
• b: 29.147 ± 0.006 Å
• c: 23.518 ± 0.004 Å
• α: 90°
• β: 100.477 ± 0.011°
• γ: 90°
• Cell volume: 12838 ± 4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1334
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1922
• Weighted residual factors for all reflections included in the refinement: 0.2366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No