Information card for entry 7231094

Structure parameters

• Chemical name: poly-{[diaqua(mu-1,4-benzenedicarboxylate-k2O,O':k2O'',O''')(mu6-1,4-benzenedicarboxylate-?O:?2O,O':?O':?O'':?2O'',O''':?O''' ) bis(dimethylformamide)dicalcium(II)] tetrahydrate}
• Formula: C11 H17 Ca N O8
• Calculated formula: C11 H13 Ca N O6
• 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: 12.54 ± 0.005 Å
• b: 6.683 ± 0.005 Å
• c: 19.46 ± 0.005 Å
• α: 90°
• β: 116.17 ± 0.02°
• γ: 90°
• Cell volume: 1463.7 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No