Information card for entry 4338749

Structure parameters

• Formula: C25 H41 Cl Fe Ni S4
• Calculated formula: C25 H41 Cl Fe Ni S4
• Title of publication: Modeling the Active Site of [NiFe] Hydrogenases and the [NiFeu] Subsite of the C-Cluster of Carbon Monoxide Dehydrogenases: Low-Spin Iron(II) Versus High-Spin Iron(II).
• Authors of publication: Weber, Katharina; Erdem, Ozlen F.; Bill, Eckhard; Weyhermüller, Thomas; Lubitz, Wolfgang
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 6329 - 6337
• a: 12.339 ± 0.002 Å
• b: 11.769 ± 0.002 Å
• c: 19.994 ± 0.003 Å
• α: 90°
• β: 107.088 ± 0.002°
• γ: 90°
• Cell volume: 2775.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0609
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No