Information card for entry 4113160

Structure parameters

• Common name: [Ni(PhPepS)Ni(dppe)].CH2Cl2
• Formula: C47 H38 Cl2 N2 Ni2 O2 P2 S2
• Calculated formula: C47 H38 Cl2 N2 Ni2 O2 P2 S2
• SMILES: [Ni]1234[Ni]56([S]1c1ccccc1C(=O)N3c1ccccc1N4C(=O)c1ccccc1[S]25)[P](c1ccccc1)(c1ccccc1)CC[P]6(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Structural Models of the Bimetallic Subunit at the A-Cluster of Acetyl Coenzyme A Synthase/CO Dehydrogenase: Binuclear Sulfur-Bridged Ni-Cu and Ni-Ni Complexes and Their Reactions with CO
• Authors of publication: Todd C. Harrop; Marilyn M. Olmstead; Pradip K. Mascharak
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 14714 - 14715
• a: 14.0656 ± 0.0005 Å
• b: 17.3249 ± 0.0006 Å
• c: 17.537 ± 0.0006 Å
• α: 90°
• β: 90.61 ± 0.003°
• γ: 90°
• Cell volume: 4273.3 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 8
• 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: 0.0461
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No