Information card for entry 4102086

Structure parameters

• Formula: C16 H6 Cu4 O16 S4
• Calculated formula: C8 H3 Cu2 O8 S
• Title of publication: In Situ Single-Crystal Diffraction Studies of the Structural Transition of Metal-Organic Framework Copper 5-Sulfoisophthalate, Cu-SIP-3
• Authors of publication: Phoebe K. Allan; Bo Xiao; Simon J. Teat; Jason W. Knight; Russell E. Morris
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3605 - 3611
• a: 13.796 ± 0.002 Å
• b: 19.43 ± 0.004 Å
• c: 12.057 ± 0.003 Å
• α: 90°
• β: 139.172 ± 0.01°
• γ: 90°
• Cell volume: 2113 ± 0.9 ų
• Cell temperature: 445 ± 2 K
• Ambient diffraction temperature: 445 ± 2 K
• Cell measurement pressure: 101.31 kPa
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No