Information card for entry 7236533

Structure parameters

• Chemical name: MIL-125-NHBu
• Formula: C2.995 N0.315 O2.833 Ti0.25
• Calculated formula: C2.995 N0.315 O3.16375 Ti0.25
• Title of publication: Systematic variation of the optical bandgap in titanium based isoreticular metal‒organic frameworks for photocatalytic reduction of CO2 under blue light
• Authors of publication: Logan, Matthew W.; Ayad, Suliman; Adamson, Jeremy D.; Dilbeck, Tristan; Hanson, Kenneth; Uribe-Romo, Fernando J.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 23
• Pages of publication: 11854
• a: 18.7 ± 0.04 Å
• b: 18.7 ± 0.04 Å
• c: 18.21 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6368 ± 2 ų
• Ambient diffraction temperature: 300 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 4
• Space group number: 139
• Hermann-Mauguin space group symbol: I 4/m m m
• Hall space group symbol: -I 4 2
• Weighted residual factors for significantly intense reflections: 0.20323
• RFsqd: 0.32111
• Goodness-of-fit parameter for all reflections: 13.399
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5405 Å
• Diffraction radiation type: Kα~1,2~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No