Information card for entry 4114020

Structure parameters

• Formula: C58.85 H91.4 Cl2 Li4 N12 Ni6 O37.85
• Calculated formula: C58.85 H60 Cl2.125 Li4 N12 Ni6 O38.35
• SMILES: [Li]123[O]45[Li]67[O]8[Ni]9%10%11%12[N]%13=C(C(=[O][Ni]%14%15%16%17[N]%18=C(C(=[O][Ni]%19%20%21%22[N](=C(C(=[O]%10)[O]1%20)C)CCC[N]%19=C(C1[O]%21[Li]5([O]5[Ni]%10%19([N](=C(C)C(=O)[O]6%19)CCC[N]%10=C(C5=[O]%22)C)([O]=C8C(=[N]9CCC%13)C)[OH]C)[O]5[Ni]68([N](=C(C)C5=O)CCC[N]6=C(C([O]8[Li]54[O]%16C(C(=[N]%14CCC%18)C)=[O][Ni]468([N](=C(C)C(=O)[O]56)CCC[N]4=C(C([O]78)=[O]%12)C)[OH]C)=[O]%17)C)([O]=1)[OH]C)C)[O]2%15)C)[O]3%11)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CO.CO
• 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: 13.222 ± 0.002 Å
• b: 32.678 ± 0.005 Å
• c: 20.272 ± 0.003 Å
• α: 90°
• β: 96.125 ± 0.003°
• γ: 90°
• Cell volume: 8709 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1497
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.2773
• Weighted residual factors for all reflections included in the refinement: 0.3024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No