Information card for entry 1501771

Structure parameters

• Formula: C463.98 H239.98 N32 O313.66 Zn52
• Calculated formula: C464.009 H240 N31.9992 O313.666 Zn52
• Title of publication: Ground- and excited-state properties of Zn(II) tetrakis(4-tetramethylpyridyl) pophyrin specifically encapsulated within a Zn(II) HKUST metal-organic framework.
• Authors of publication: Larsen, Randy W.; Miksovska, Jaroslava; Musselman, Ronald L.; Wojtas, Lukasz
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 42
• Pages of publication: 11519 - 11524
• a: 26.4461 ± 0.0004 Å
• b: 26.4461 ± 0.0004 Å
• c: 26.4461 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18496.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 225
• Hermann-Mauguin space group symbol: F m -3 m
• Hall space group symbol: -F 4 2 3
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2352
• Weighted residual factors for all reflections included in the refinement: 0.2476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No