Information card for entry 7113500

Structure parameters

• Formula: C38 H80 Br2 Cu2 N6 Ni3 O2 S6
• Calculated formula: C38 H80 Br2 Cu2 N6 Ni3 O2 S6
• Title of publication: Capture of Ni^II^, Cu^I^ and Zn^II^ by thiolate sulfurs of an N~2~S~2~Ni complex: A role for a metallothiolate ligand in the acetyl-coenzyme A synthase active site
• Authors of publication: Golden, Melissa L.; Rampersad, Marilyn V.; Reibenspies, Joseph H.; Darensbourg, Marcetta Y.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 15
• Pages of publication: 1824 - 1825
• a: 26.1834 ± 0.0013 Å
• b: 26.1834 ± 0.0013 Å
• c: 15.5725 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10676 ± 1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103822
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No