Information card for entry 7015945

Structure parameters

• Common name: None
• Formula: C10 H18 Fe N4 Ni O3 S2
• Calculated formula: C10 H18 Fe N4 Ni O3 S2
• SMILES: [Fe]([S]1CC[N]2([Ni]134)CCC[N]3(CCS4)CC2)(N=O)(N=O)C#[O]
• 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: 8.107 ± 0.008 Å
• b: 16.982 ± 0.016 Å
• c: 13.501 ± 0.01 Å
• α: 90°
• β: 122.67 ± 0.04°
• γ: 90°
• Cell volume: 1565 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.0503
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No