Information card for entry 4312812

Structure parameters

• Formula: C50 H54 Ba2 O24 S4
• Calculated formula: C49.7 H55.2 Ba2 O25.9 S4
• Title of publication: An Adamantane-Based Coordination Framework with the First Observation of Discrete Metal Sulfonate Clusters
• Authors of publication: Dennis J. Hoffart; Adrien P. Côté; George K. H. Shimizu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 8603 - 8605
• a: 13.984 ± 0.003 Å
• b: 14.792 ± 0.003 Å
• c: 15.364 ± 0.003 Å
• α: 75.43 ± 0.03°
• β: 82.74 ± 0.03°
• γ: 77.74 ± 0.03°
• Cell volume: 2996.8 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.2058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No