Information card for entry 4000908

Structure parameters

• Formula: C29 H27 Co N7 O9
• Calculated formula: C29 H27 Co N7 O9
• SMILES: O/N=C/c1ccc2c3[n]1[Co]145([N](=Cc6[n]1c3c(cc2)cc6)O)[N](=Cc1[n]4c2c3[n]5c(ccc3ccc2cc1)C(=O)[O-])O.CO.O.O.O
• Title of publication: A Multifaceted Cage Cluster, [CoII6O12⊃ X]−(X = Cl−or F−): Halide Template Effect and Frustrated Magnetism
• Authors of publication: Chen, Qing; Zeng, Ming-Hua; Wei, Lian-Qiang; Kurmoo, Mohamedally
• Journal of publication: Chemistry of Materials
• Year of publication: 2010
• Journal volume: 22
• Journal issue: 14
• Pages of publication: 4328
• a: 10.68 ± 0.002 Å
• b: 11.343 ± 0.003 Å
• c: 12.629 ± 0.003 Å
• α: 73.756 ± 0.004°
• β: 77.772 ± 0.003°
• γ: 85.484 ± 0.004°
• Cell volume: 1435.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1253
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1786
• Weighted residual factors for all reflections included in the refinement: 0.2128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No