Information card for entry 7118090

Structure parameters

• Formula: C33 H63 F12 Fe N7 Ni P2 S2
• Calculated formula: C33 H63 F12 Fe N7 Ni P2 S2
• Title of publication: A Ni(I)Fe(II) analogue of the Ni-L state of the active site of the [NiFe] hydrogenases
• Authors of publication: Carlo U. Perotto; George Marshall; Graham J. Jones; E. Stephen Davies; William Lewis; Jonathan McMaster; Martin Schroder
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 16988
• a: 24.9779 ± 0.0002 Å
• b: 15.3332 ± 0.00016 Å
• c: 25.33735 ± 0.00019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9703.98 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• 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: 0.0371
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No