Information card for entry 7704591

Structure parameters

• Formula: C8.25 H7 Ca0.5 O2.62
• Calculated formula: C8.25 H4 Ca0.5 O2.625
• Title of publication: Building a robust 3D Ca-MOF by a new square Ca₄O SBU for purification of natural gas.
• Authors of publication: Hu, Falu; Di, Zhengyi; Wu, Mingyan; Li, Jing
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 26
• Pages of publication: 8836 - 8840
• a: 13.8229 ± 0.0011 Å
• b: 13.8229 ± 0.0011 Å
• c: 24.906 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4758.9 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.2335
• Weighted residual factors for all reflections included in the refinement: 0.2387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No