Information card for entry 7125054

Structure parameters

• Formula: C46 H29.41 Ba3.99 Br0 N2 O20 P6
• Calculated formula: C46 H29.414 Ba3.987 N2 O20 P6
• Title of publication: Alkaline-earth phosphonate MOFs with reversible hydration-dependent fluorescence.
• Authors of publication: Fard, Z. H.; Kalinovskyy, Y.; Spasyuk, D. M.; Blight, B. A.; Shimizu, G. K. H.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 87
• Pages of publication: 12865 - 12868
• a: 43.611 ± 0.009 Å
• b: 8.549 ± 0.0017 Å
• c: 34.589 ± 0.003 Å
• α: 90°
• β: 103.59 ± 0.03°
• γ: 90°
• Cell volume: 12535 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0976
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2307
• Weighted residual factors for all reflections included in the refinement: 0.237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.68879 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No