Information card for entry 4000906

Structure parameters

• Formula: C85 H36 Co6 F N13 O28
• Calculated formula: C85.02 H36 Co6 F N13 O28.02
• SMILES: O=C1c2ccc3c4[n]2[Co]2567[O]1[Co]189%10[n]%11c%12c%13[n]1c1C(=O)[O]8[Co]8%14%15%16[O]5C(=O)c5[n]8c8c%17[n]%14c(C(=O)[O]%15[Co]%14%15%18%19[O]9C(=O)c9[n]%15c%15c%20[n]%14c(C(=O)[O]%19[Co]%14%19%21([O]7C(=O)c7[n]2c4c(cc3)cc7)[O]%16C(=O)c2[n]%21c3c4[n]%19c(C(=O)[O]%14[Co]7%14%16([O]%10C(=O)c%11ccc%12ccc%13cc1)[O]6C(=O)c1[n]%14c6c%10[n]%16c(C(=O)[O]%187)ccc%10ccc6cc1)ccc4ccc3cc2)ccc%20ccc%15cc9)ccc%17ccc8cc5.CO.O.O.O.N.[F-]
• 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: 21.53 ± 0.0016 Å
• b: 21.53 Å
• c: 16.5418 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6640.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1463
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.2565
• Weighted residual factors for all reflections included in the refinement: 0.311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No