Information card for entry 7227057

Structure parameters

• Formula: C97 H73 Cl Co5 N24 O12
• Calculated formula: C96 H66 Co5 N24 O6
• SMILES: [Co]12345[O]6[Co]7([O]8[Co]9%10([O]%11[Co]%12([O]1C(=Cc1[n]%12c%12ccccc%12[nH]1)c1[n]4c4ccccc4[nH]1)[n]1c([nH]c4c1cccc4)C=C%11c1[n]9c4ccccc4[nH]1)([O]1[Co]4([O]2C(=Cc2[n]4c4ccccc4[nH]2)c2[n]5c4ccccc4[nH]2)[n]2c([nH]c4c2cccc4)C=C1c1[n]%10c2ccccc2[nH]1)[n]1c([nH]c2c1cccc2)C8=Cc1[n]7c2ccccc2[nH]1)[n]1c([nH]c2c1cccc2)C=C6c1[n]3c2ccccc2[nH]1
• Title of publication: Metal-responsive activation of C‒O and C‒C bonds of an aromatic vicinal diol in hydrothermal conditions: synthesis, structure, mechanism and magnetic properties
• Authors of publication: Feng, S. S.; Zheng, J. F.; Lu, L. P.; Lu, H. G.; Gao, Z. Q.; Dong, Y. H.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 47
• Pages of publication: 9077
• a: 13.241 ± 0.003 Å
• b: 26.889 ± 0.005 Å
• c: 28.423 ± 0.006 Å
• α: 90°
• β: 101.13 ± 0.03°
• γ: 90°
• Cell volume: 9929 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0946
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.2013
• Weighted residual factors for all reflections included in the refinement: 0.2236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.72 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No