Information card for entry 1569398

Structure parameters

• Common name: GUF-1
• Formula: C37.5 H40.2 O15.5 Sc2
• Calculated formula: C33.8 H25.2 O10 Sc2
• Title of publication: Pressure-induced postsynthetic cluster anion substitution in a MIL-53 topology scandium metal-organic framework.
• Authors of publication: Thom, Alexander J. R.; Turner, Gemma F.; Davis, Zachary H.; Ward, Martin R.; Pakamorė, Ignas; Hobday, Claire L.; Allan, David R.; Warren, Mark R.; Leung, Wai L. W.; Oswald, Iain D. H.; Morris, Russell E.; Moggach, Stephen A.; Ashbrook, Sharon E.; Forgan, Ross S.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 28
• Pages of publication: 7716 - 7724
• a: 7.0769 ± 0.0014 Å
• b: 22.232 ± 0.004 Å
• c: 13.613 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2141.8 ± 0.6 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Cell measurement pressure: 4110000 kPa
• Ambient diffracton pressure: 4110000 kPa
• Number of distinct elements: 4
• Space group number: 67
• Hermann-Mauguin space group symbol: C m m a
• Hall space group symbol: -C 2a 2
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.2598
• Weighted residual factors for all reflections included in the refinement: 0.2702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.4589 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No