Information card for entry 7110765

Structure parameters

• Formula: C178 H224 B3 Cl Fe2 N24 Ni2 O S6
• Calculated formula: C178 H203.94 B3 Cl Fe2 N24 Ni2 O S6
• Title of publication: Characterisation of a triply thiolate-bridged Ni‒Fe amine‒thiolate complex: insights into the electronic structure of the active site of [NiFe] hydrogenase
• Authors of publication: Steinfeld, Gunther; Kersting, Berthold
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 3
• Pages of publication: 205
• a: 19.849 ± 0.003 Å
• b: 19.849 ± 0.003 Å
• c: 79.082 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 26983 ± 8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 9
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1744
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections: 0.2165
• Weighted residual factors for significantly intense reflections: 0.1675
• Goodness-of-fit parameter for all reflections: 0.917
• Goodness-of-fit parameter for significantly intense reflections: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No