Information card for entry 2108529

Structure parameters

• Formula: C39 H31.4 Cu2 N5 O12.7 S2
• Calculated formula: C39 H31.4 Cu2 N5 O12.7 S2
• Title of publication: Two topologically different 3D Cu^II^ metal‒organic frameworks assembled from the same ligands: control of reaction conditions
• Authors of publication: Zhang, Shunlin; Gao, Sheng; Wang, Xin; He, Xin; Zhao, Jing; Zhu, Dunru
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 11.1292 ± 0.0009 Å
• b: 18.8549 ± 0.0014 Å
• c: 19.3898 ± 0.0014 Å
• α: 90°
• β: 99.51 ± 0.002°
• γ: 90°
• Cell volume: 4012.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.102
• 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: Yes
• Has Fobs: Yes