Information card for entry 4338750

Structure parameters

• Formula: C36 H55 Cl Fe Ni O1.5 S4
• Calculated formula: C36 H55 Cl Fe Ni O1.5 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: 8.1676 ± 0.0012 Å
• b: 15.703 ± 0.002 Å
• c: 29.036 ± 0.004 Å
• α: 90°
• β: 92.599 ± 0.003°
• γ: 90°
• Cell volume: 3720.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0636
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No