Information card for entry 7111324

Structure parameters

• Common name: (Et4N)3[Ni(NpPepS)2Cu].DMF
• Formula: C75 H95 Cu N8 Ni2 O5 S4
• Calculated formula: C75 H95 Cu N8 Ni2 O5 S4
• Title of publication: Binding of CO to structural models of the bimetallic subunit at the A-cluster of acetyl coenzyme A synthase/CO dehydrogenaseElectronic supplementary information (ESI) available: Experimental details. See http://www.rsc.org/suppdata/cc/b4/b405572c/
• Authors of publication: Harrop, Todd C.; Olmstead, Marilyn M.; Mascharak, Pradip K.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 15
• Pages of publication: 1744 - 1745
• a: 20.4393 ± 0.0017 Å
• b: 19.5132 ± 0.0018 Å
• c: 19.661 ± 0.002 Å
• α: 90°
• β: 116.526 ± 0.003°
• γ: 90°
• Cell volume: 7016.1 ± 1.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• 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: 0.1244
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No