Information card for entry 4130101

Structure parameters

• Formula: C216 H96 Cl6 Fe27 N144 O24
• Calculated formula: C216 H96 Cl6 Fe24 N144 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: 37.2012 ± 0.0009 Å
• b: 37.2012 ± 0.0009 Å
• c: 37.2012 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 51484 ± 2 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: 0.0439
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No