Information card for entry 4339730

Structure parameters

• Formula: C33 H33 Cl N4 Ni O7 S
• Calculated formula: C33 H33 Cl 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: 11.9609 ± 0.0003 Å
• b: 11.9728 ± 0.0003 Å
• c: 13.5445 ± 0.0003 Å
• α: 92.1279 ± 0.001°
• β: 108.825 ± 0.0013°
• γ: 116.098 ± 0.0011°
• Cell volume: 1611.71 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0504
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No