Information card for entry 7227060

Structure parameters

• Formula: C57 H49 Cl Cu2 N18 O8
• Calculated formula: C56 H48 Cl Cu2 N18 O6
• 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: 15.327 ± 0.003 Å
• b: 15.327 ± 0.003 Å
• c: 25.887 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6081 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.1662
• Residual factor for significantly intense reflections: 0.1543
• Weighted residual factors for significantly intense reflections: 0.3389
• Weighted residual factors for all reflections included in the refinement: 0.3501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.678
• Diffraction radiation wavelength: 0.72 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No