Information card for entry 4114013

Structure parameters

• Formula: C55 H76 Ba Cl2 N12 Ni6 O33
• Calculated formula: C55 H72 Ba Cl2 N12 Ni6 O33.02
• Title of publication: Cationic Assembly of Metal Complex Aggregates: Structural Diversity, Solution Stability, and Magnetic Properties
• Authors of publication: Xiang Lin; Dan M. J. Doble; Alexander J. Blake; Andrew Harrison; Claire Wilson; Martin Schröder
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 9476 - 9483
• a: 12.5041 ± 0.0008 Å
• b: 12.5041 ± 0.0008 Å
• c: 12.8523 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1740.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No