Information card for entry 4132400

Structure parameters

• Common name: Fe(tri)2(BF4)0.33
• Formula: C48 H48 B4 F16 Fe12 N72
• Calculated formula: C48 H48 B4 F16 Fe12 N72
• Title of publication: Charge Delocalization and Bulk Electronic Conductivity in the Mixed-Valence Metal-Organic Framework Fe(1,2,3-triazolate)₂(BF₄) _x.
• Authors of publication: Park, Jesse G.; Aubrey, Michael L.; Oktawiec, Julia; Chakarawet, Khetpakorn; Darago, Lucy E.; Grandjean, Fernande; Long, Gary J.; Long, Jeffrey R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 27
• Pages of publication: 8526 - 8534
• a: 16.4794 ± 0.0003 Å
• b: 16.4794 ± 0.0003 Å
• c: 16.4794 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4475.32 ± 0.14 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 6
• Space group number: 227
• Hermann-Mauguin space group symbol: F d -3 m :2
• Hall space group symbol: -F 4vw 2vw 3
• Residual factor R(I) for significantly intense reflections: 0.017
• Goodness-of-fit parameter for all reflections: 3.571
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.45241 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No