Information card for entry 4113159

Structure parameters

• Common name: (Et4N)[Ni(NpPepS)Cu(neo)].0.5Et2O.0.5H2O
• Formula: C48 H49.5 Cu N5 Ni O3 S2
• Calculated formula: C48 H48.5 Cu N5 Ni O3 S2
• SMILES: [Ni]123N4c5cccc6cccc(N3C(=O)c3c([S]1[Cu]1([S]2c2c(C4=O)cccc2)[n]2c(C)ccc4ccc7ccc([n]1c7c24)C)cccc3)c56.[N+](CC)(CC)(CC)CC.O(CC)CC.O
• 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: 12.4276 ± 0.0018 Å
• b: 17.482 ± 0.002 Å
• c: 22.792 ± 0.003 Å
• α: 108.535 ± 0.004°
• β: 93.198 ± 0.006°
• γ: 110.092 ± 0.006°
• Cell volume: 4332.8 ± 1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1228
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No