Information card for entry 7019565

Structure parameters

• Formula: C25 H26.5 Br2 N2 Ni O2 S3
• Calculated formula: C25 H22 Br2 N2 Ni O2.25 S3
• Title of publication: Synthesis, characterization and some properties of mononuclear Ni and trinuclear NiFe(2) complexes related to the active site of [NiFe]-hydrogenases.
• Authors of publication: Song, Li-Cheng; Sun, Xiao-Jing; Zhao, Pei-Hua; Li, Jia-Peng; Song, Hai-Bin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 29
• Pages of publication: 8941 - 8950
• a: 8.95 ± 0.004 Å
• b: 9.773 ± 0.004 Å
• c: 16.464 ± 0.007 Å
• α: 104.53 ± 0.02°
• β: 97.18 ± 0.04°
• γ: 100.87 ± 0.03°
• Cell volume: 1346.3 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No