Information card for entry 1514411

Structure parameters

• Common name: DMOF-1-dcppy(Ir)
• Formula: C24 H8 Ir0.29 N6 O8 Zn2
• Calculated formula: C24 H8 Ir0.28 N6 O8 Zn2
• Title of publication: Site-selective cyclometalation of a metal‒organic framework
• Authors of publication: Dau, Phuong V.; Kim, Min; Cohen, Seth M.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 601
• a: 15.093 ± 0.006 Å
• b: 15.093 ± 0.006 Å
• c: 9.62 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2191.4 ± 1.5 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 6
• Space group number: 123
• Hermann-Mauguin space group symbol: P 4/m m m
• Hall space group symbol: -P 4 2
• Residual factor for all reflections: 0.1677
• Residual factor for significantly intense reflections: 0.1567
• Weighted residual factors for significantly intense reflections: 0.3555
• Weighted residual factors for all reflections included in the refinement: 0.3458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.25
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No