Information card for entry 4116982

Structure parameters

• Chemical name: C7H14S4=3,7-dithianonane-1,9-dithiolat C15H23S=2,4,6-trisiopropylbenzenethiolat
• Formula: C47 H80 Cl6 Fe4 Ni2 S14
• Calculated formula: C47 H80 Cl6 Fe4 Ni2 S14
• Title of publication: Unidentate and Bidentate Binding of Nickel(II) Complexes to an Fe4S4 Cluster via Bridging Thiolates: Synthesis, Crystal Structures, and Electrochemical Properties of Model Compounds for the Active Sites of Nickel Containing CO Dehydrogenase/Acetyl-CoA Synthase
• Authors of publication: Frank Osterloh; Wolfgang Saak; Siegfried Pohl
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 5648 - 5656
• a: 18.184 ± 0.002 Å
• b: 13.234 ± 0.001 Å
• c: 29.102 ± 0.004 Å
• α: 90°
• β: 93.21 ± 0.02°
• γ: 90°
• Cell volume: 6992.3 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1229
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections: 0.211
• Weighted residual factors for significantly intense reflections: 0.1914
• Goodness-of-fit parameter for all reflections: 1.28
• Goodness-of-fit parameter for significantly intense reflections: 1.315
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No