Information card for entry 7101831

Structure parameters

• Formula: C30 H46 N12 Ni O13 S
• Calculated formula: C30 H32 N12 Ni O13 S
• Title of publication: Sulfate separation by selective crystallization of a urea-functionalized metal-organic framework.
• Authors of publication: Custelcean, Radu; Sellin, Vincent; Moyer, Bruce A
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 15
• Pages of publication: 1541 - 1543
• a: 13.237 ± 0.003 Å
• b: 13.908 ± 0.003 Å
• c: 23.358 ± 0.005 Å
• α: 90°
• β: 95.11 ± 0.03°
• γ: 90°
• Cell volume: 4283 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1153
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.2213
• Weighted residual factors for all reflections included in the refinement: 0.2542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No