Information card for entry 7124363

Structure parameters

• Common name: [Ca2(L2)2(DMF)2]n,0.5nH2O
• Formula: C56 H45 Ca2 N4 O10.5
• Calculated formula: C56 H45 Ca2 N4 O10.5
• Title of publication: Calcium-based efficient cathode-ray scintillating metal-organic frameworks constructed from π-conjugated luminescent motifs
• Authors of publication: Lu, Jian; Wu, Hui-Fang; Wang, Wen-Fei; Xu, Jian-Gang; Zheng, Fa-Kun; Guo, Guo-Cong
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.9576 ± 0.0003 Å
• b: 13.2038 ± 0.0003 Å
• c: 37.1629 ± 0.0013 Å
• α: 90°
• β: 92.879 ± 0.003°
• γ: 90°
• Cell volume: 4879.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0901
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No