Information card for entry 4306556

Structure parameters

• Formula: C48 H82 Cl16 N8 Ni4 O71 S4
• Calculated formula: C48 H52 Cl16 N8 Ni4 O71 S4
• Title of publication: Electronic Structure of a Binuclear Nickel Complex of Relevance to [NiFe] Hydrogenase
• Authors of publication: Maurice van Gastel; Jennifer L. Shaw; Alexander J. Blake; Marco Flores; Martin Schröder; Jonathan McMaster; Wolfgang Lubitz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11688 - 11697
• a: 13.239 ± 0.002 Å
• b: 13.607 ± 0.002 Å
• c: 14.751 ± 0.002 Å
• α: 90.431 ± 0.002°
• β: 111.058 ± 0.002°
• γ: 90.606 ± 0.002°
• Cell volume: 2479.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No