Information card for entry 4115868

Structure parameters

• Common name: [Ni2(OAc)2(BPAN)(CH3OH)](ClO4)2 (3'.CH3OH).
• Formula: C31 H44 Cl2 N6 Ni2 O15
• Calculated formula: C31 H33 Cl2 N6 Ni2 O15
• Title of publication: Modeling Carboxylate-Bridged Dinuclear Active Sites in Metalloenzymes Using a Novel Naphthyridine-Based Dinucleating Ligand
• Authors of publication: Chuan He; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 184 - 185
• a: 20.6472 ± 0.0005 Å
• b: 13.1795 ± 0.0002 Å
• c: 28.9832 ± 0.001 Å
• α: 90°
• β: 91.723 ± 0.001°
• γ: 90°
• Cell volume: 7883.3 ± 0.4 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No