Information card for entry 7018278

Structure parameters

• Common name: from C:/GSASSoln/MIL-53(Sc)/JMEX256/300C/Rebin/P21CNEW1F.cif
• Formula: C8 O5 Sc
• Calculated formula: C8 O5 Sc
• Title of publication: A novel structural form of MIL-53 observed for the scandium analogue and its response to temperature variation and CO(2) adsorption.
• Authors of publication: Mowat, John P. S.; Seymour, Valerie R.; Griffin, John M.; Thompson, Stephen P.; Slawin, Alexandra M. Z.; Fairen-Jimenez, David; Düren, Tina; Ashbrook, Sharon E.; Wright, Paul A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 14
• Pages of publication: 3937 - 3941
• a: 20.53822 ± 0.00025 Å
• b: 7.29921 ± 0.00012 Å
• c: 12.56044 ± 0.00025 Å
• α: 90°
• β: 106.551 ± 0.0017°
• γ: 90°
• Cell volume: 1804.95 ± 0.05 ų
• Cell temperature: 573 K
• Ambient diffraction temperature: 573 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• RFsqd: 0.05549
• Goodness-of-fit parameter for all reflections: 6.21
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.825028 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No