Information card for entry 4130102

Structure parameters

• Formula: C264 H240 Cl6 Fe27 N168 O24
• Calculated formula: C216 H120 Cl6 Fe24 N168 O24
• Title of publication: Reversible CO Scavenging via Adsorbate-Dependent Spin State Transitions in an Iron(II)-Triazolate Metal-Organic Framework.
• Authors of publication: Reed, Douglas A.; Xiao, Dianne J.; Gonzalez, Miguel I.; Darago, Lucy E.; Herm, Zoey R.; Grandjean, Fernande; Long, Jeffrey R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 17
• Pages of publication: 5594 - 5602
• a: 38.068 ± 0.0011 Å
• b: 38.068 ± 0.0011 Å
• c: 38.068 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 55167 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 226
• Hermann-Mauguin space group symbol: F m -3 c
• Hall space group symbol: -F 4a 2 3
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No