Information card for entry 2108530

Structure parameters

• Formula: C38 H37 Cu2 N5 O14 S2
• Calculated formula: C38 H37 Cu2 N5 O14 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: 11.123 ± 0.007 Å
• b: 23.956 ± 0.015 Å
• c: 16.026 ± 0.01 Å
• α: 90°
• β: 107.374 ± 0.009°
• γ: 90°
• Cell volume: 4075 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1137
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1663
• 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