Information card for entry 4112571

Structure parameters

• Formula: C147 H203.5 Fe6 N4.5 Ni2 P4 S26
• Calculated formula: C146.25 H202.75 Fe6 N4.5 Ni2 P4 S26
• Title of publication: Initial Structure Modification of Tetrahedral to Planar Nickel(II) in a Nickel-Iron-Sulfur Cluster Related to the C-Cluster of Carbon Monoxide Dehydrogenase
• Authors of publication: Rashmishree Panda; Yugen Zhang; Craig C. McLauchlan; P. Venkateswara Rao; F. A. Tiago de Oliveira; E. Münck; R. H. Holm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 6448 - 6459
• a: 18.219 ± 0.004 Å
• b: 18.485 ± 0.004 Å
• c: 27.031 ± 0.005 Å
• α: 70.974 ± 0.004°
• β: 83.543 ± 0.005°
• γ: 79.737 ± 0.005°
• Cell volume: 8454 ± 3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1533
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No