Information card for entry 7231092

Structure parameters

• Chemical name: poly-{[tris(mu7-1,3,5-tris(4-carboxyphenyl)benzene-kO:kO':kO'':kO''':k2O'''',O''''':kO'''':kO''''')bis(mu9-1,3,5-tris(4-carboxyphenyl)benzene-kO:kO:kO':kO'':kO'':kO''':kO'''':kO'''':kO''''')(mu6-1,3,5-tris(4-carboxyphenyl)benzene-kO:kO':kO'':kO''':kO'''':kO''''')nonakis(dimethylformamide)octadecacalcium(II)] heneicosa(dimetylfomramide)}
• Formula: C84 H100 Ca3 N10 O22
• Calculated formula: C66 H58 Ca3 N4 O16
• Title of publication: Alkaline-earth metal based MOFs with second scale long-lasting phosphor behavior
• Authors of publication: Briones, David; Leo, Pedro; Cepeda, Javier; Orcajo, Gisela; Calleja, Guillermo; Sanz, Raúl; Rodríguez-Diéguez, Antonio; Martínez, Fernando
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 33
• Pages of publication: 4793
• a: 28.5523 ± 0.0008 Å
• b: 28.5523 ± 0.0008 Å
• c: 28.3085 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 19986.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No