Information card for entry 4000907

Structure parameters

• Formula: C84 H36 Cl Co6 N12 O24
• Calculated formula: C84 H36 Cl Co6 N12 O24
• SMILES: c1c2ccc3[n]4c2c2c(ccc5[n]2[Co]24OC(=O)c4ccc6ccc7ccc8[n]9c7c6[n]4[Co]49OC(=O)c6ccc7ccc9ccc%10[n]%11c9c7[n]6[Co]%11(OC3=O)OC(=O)c3ccc6ccc7ccc9[n]%11c7c6[n]3[Co]%11(OC8=O)OC(=O)c3ccc6ccc7ccc([n]8c7c6[n]3[Co]8(OC%10=O)OC(=O)c3ccc6ccc7ccc([n]8c7c6[n]3[Co]8(OC5=O)OC9=O)C(=O)O4)C(=O)O2)c1.[Cl-]
• 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: 21.842 ± 0.007 Å
• b: 21.842 ± 0.007 Å
• c: 14.502 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5992 ± 5 ų
• Cell temperature: 353 ± 2 K
• Ambient diffraction temperature: 353 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.2858
• Residual factor for significantly intense reflections: 0.1217
• Weighted residual factors for significantly intense reflections: 0.241
• Weighted residual factors for all reflections included in the refinement: 0.396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No