Information card for entry 7114383

Structure parameters

• Formula: C1.6 H4 N0.8 O8.3 S2.2 Sc0.93
• Calculated formula: C1.6 H5.6 N0.8 O8.1 S2 Sc0.933333
• Title of publication: Synthesis and crystal structure of the first scandium-containing open framework solidElectronic supplementary information (ESI) available: crystallographic tables, TGA and TG-MS, le Bail plot and Rietveld fit. See http://www.rsc.org/suppdata/cc/b2/b202500k/
• Authors of publication: Bull, Ivor; Wheatley, Paul S.; Lightfoot, Philip; Morris, Russell E.; Sastre, Enrique; Wright, Paul A.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 11
• Pages of publication: 1180
• a: 25.2469 ± 0.0003 Å
• b: 25.2469 ± 0.0003 Å
• c: 25.2469 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16092.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 222
• Hermann-Mauguin space group symbol: P n -3 n :2
• Hall space group symbol: -P 4a 2bc 3
• Residual factor for all reflections: 0.1816
• Residual factor for significantly intense reflections: 0.1225
• Weighted residual factors for significantly intense reflections: 0.3397
• Weighted residual factors for all reflections included in the refinement: 0.3897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.364
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No