Information card for entry 7000445

Structure parameters

• Formula: C16 H12 Fe2 Ni O6 S4
• Calculated formula: C16 H12 Fe2 Ni O6 S4
• SMILES: [Ni]1234([Fe]5([Fe]1([S]45)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])[S]1c4c([S]2CC[S]3CC1)cccc4
• Title of publication: Unusual formation of a [NiSFe2(CO)6] cluster: a structural model for the inactive form of [NiFe] hydrogenase
• Authors of publication: Perra, Alessandro; Wang, Qiang; Blake, Alexander J.; Davies, E. Stephen; McMaster, Jonathan; Wilson, Claire; Schröder, Martin
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 6
• Pages of publication: 925 - 931
• a: 8.1413 ± 0.0005 Å
• b: 13.3463 ± 0.0008 Å
• c: 18.9231 ± 0.0011 Å
• α: 90°
• β: 92.527 ± 0.001°
• γ: 90°
• Cell volume: 2054.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0767
• 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