Information card for entry 7209040

Structure parameters

• Formula: C130.83 H150.25 Br2 Cl4.25 Co N8 O9.42
• Calculated formula: C128 H144 Br2 Co N8 O8
• Title of publication: In-situ coordination chemistry within cobalt-containing phthalocyanine nanoporous crystals
• Authors of publication: Bezzu, C. Grazia; Kariuki, Benson M.; Helliwell, Madeleine; Tuna, Floriana; Warren, John E.; Allan, David R.; McKeown, Neil B.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 1545
• a: 37.627 ± 0.004 Å
• b: 37.627 ± 0.004 Å
• c: 37.627 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 53272 ± 10 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 222
• Hermann-Mauguin space group symbol: P n -3 n :2
• Hall space group symbol: -P 4a 2bc 3
• Residual factor for all reflections: 0.1351
• Residual factor for significantly intense reflections: 0.1172
• Weighted residual factors for significantly intense reflections: 0.3544
• Weighted residual factors for all reflections included in the refinement: 0.3724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.471
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No