Information card for entry 4332031

Structure parameters

• Common name: (Et4N)2[Ni(DMF)2{Ni(PhPepS)}2]
• Formula: C62 H78 N8 Ni3 O6 S4
• Calculated formula: C62 H78 N8 Ni3 O6 S4
• Title of publication: Synthetic Analogues of the Active Site of the A-Cluster of Acetyl Coenzyme A Synthase/CO Dehydrogenase: Syntheses, Structures, and Reactions with CO
• Authors of publication: Harrop, Todd C.; Olmstead, Marilyn M.; Mascharak, Pradip K.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 8
• Pages of publication: 3424 - 3436
• a: 12.2141 ± 0.0015 Å
• b: 15.5332 ± 0.0017 Å
• c: 16.2978 ± 0.0019 Å
• α: 90°
• β: 97.638 ± 0.003°
• γ: 90°
• Cell volume: 3064.7 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1128
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No