Information card for entry 7127600

Structure parameters

• Formula: C90.88 H116.1 Cl0.6 Ir0.6 Mn3 N12 O20.02
• Calculated formula: C76 H68 Cl0.6 Ir0.6 Mn3 N12 O12
• Title of publication: A metal-organic framework supported iridium catalyst for the gas phase hydrogenation of ethylene.
• Authors of publication: Perlata, Ricardo A.; Huxley, Michael T.; Shi, Zhaolin; Zhang, Yue-Biao; Sumby, Christopher J.; Doonan, Christian J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 97
• Pages of publication: 15313 - 15316
• a: 12.364 ± 0.003 Å
• b: 33.5 ± 0.007 Å
• c: 12.912 ± 0.003 Å
• α: 90°
• β: 97.29 ± 0.03°
• γ: 90°
• Cell volume: 5305 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for significantly intense reflections: 0.3047
• Weighted residual factors for all reflections included in the refinement: 0.3129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.359
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No