Information card for entry 7015944

Structure parameters

• Common name: NiFe
• Formula: C22 H42 Fe3 N10 Ni2 O7 S4
• Calculated formula: C22 H42 Fe3 N10 Ni2 O7 S4
• SMILES: [Ni]123[S]45[Fe]([S]6[Ni]78[S]([Fe]4(N=O)N=O)([Fe]([S]1CC[N]13CCC[N]2(CC1)CC5)(N=O)N=O)CC[N]18CC[N]7(CCC1)CC6)(N=O)N=O.O1CCCC1
• Title of publication: cis-Dithiolatonickel as metalloligand to dinitrosyl iron units: the di-metallic structure of Ni(μ-SR)[Fe(NO)(2)] and an unexpected, abbreviated metalloadamantyl cluster, Ni(2)(μ-SR)(4)[Fe(NO)(2)](3).
• Authors of publication: Hsieh, Chung-Hung; Chupik, Rachel B.; Brothers, Scott M.; Hall, Michael B.; Darensbourg, Marcetta Y.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 22
• Pages of publication: 6047 - 6053
• a: 10.205 ± 0.002 Å
• b: 20.135 ± 0.004 Å
• c: 35.578 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7310 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1365
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.1883
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No