Information card for entry 7241165

Structure parameters

• Formula: C58 H34 Ba3 O17
• Calculated formula: C58 H34 Ba3 O17
• Title of publication: A series of four novel alkaline earth metal‒organic frameworks constructed of Ca(ii), Sr(ii), Ba(ii) ions and tetrahedral MTB linker: structural diversity, stability study and low/high-pressure gas adsorption properties
• Authors of publication: Almáši, Miroslav; Zeleňák, Vladimír; Gyepes, Róbert; Zauška, Ľuboš; Bourrelly, Sandrine
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 54
• Pages of publication: 32323 - 32334
• a: 30.7615 ± 0.0016 Å
• b: 11.9378 ± 0.0006 Å
• c: 25.851 ± 0.002 Å
• α: 90°
• β: 122.448 ± 0.001°
• γ: 90°
• Cell volume: 8011 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No