Information card for entry 4339729

Structure parameters

• Formula: C34.5 H36 Cl2 N4 Ni O7 S
• Calculated formula: C34.5 H36 Cl2 N4 Ni O7 S
• Title of publication: Carboxylate coordination chemistry of a mononuclear Ni(II) center in a hydrophobic or hydrogen bond donor secondary environment: relevance to acireductone dioxygenase.
• Authors of publication: Szajna-Fuller, Ewa; Chambers, Bonnie M.; Arif, Atta M.; Berreau, Lisa M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 14
• Pages of publication: 5486 - 5498
• a: 32.2278 ± 0.0009 Å
• b: 13.1954 ± 0.0004 Å
• c: 18.9364 ± 0.0003 Å
• α: 90°
• β: 120.586 ± 0.0015°
• γ: 90°
• Cell volume: 6932.5 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No