Information card for entry 1574483

Structure parameters

• Common name: CO2@SIFSIX-bidmb-Cu_act_in-situ
• Formula: C28 H28 Cu F6 N8 Si
• Calculated formula: C28.1302 H28.1302 Cu F6 N8.0372 Si
• Title of publication: A new type of C2H2 binding site in a cis-bridging hexafluorosilicate ultramicroporous material that offers trace C2H2 capture
• Authors of publication: Song, Bai-Qiao; Gao, Mei-Yan; Mercene van Wyk, Lisa; Deng, Cheng-Hua; Eaby, Alan C.; Wang, Shi-Qiang; Darwish, Shaza; Li, Dan; Qin, Shao-Jie; Peng, Yun-Lei; Yang, Qing-Yuan; Barbour, Leonard J.; Zaworotko, Michael J.
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 20
• Pages of publication: 9010 - 9019
• a: 12.6837 ± 0.0005 Å
• b: 13.3315 ± 0.0009 Å
• c: 13.4082 ± 0.0005 Å
• α: 107.043 ± 0.003°
• β: 101.918 ± 0.002°
• γ: 118.388 ± 0.003°
• Cell volume: 1738.32 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No