Information card for entry 7001027

Structure parameters

• Formula: C105 H98 Cu9 F15 N35 O38 S5
• Calculated formula: C105 H72 Cu9 F15 N35 O27 S5
• Title of publication: Ligand directed self-assembly vs. metal ion coordination algorithm—when does the ligand or the metal take control?
• Authors of publication: Shuvaev, Konstantin V.; Abedin, Tareque S. M.; McClary, Corey A.; Dawe, Louise N.; Collins, Julie L.; Thompson, Laurence K.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 16
• Pages of publication: 2926 - 2939
• a: 17.753 ± 0.002 Å
• b: 20.746 ± 0.002 Å
• c: 21.101 ± 0.003 Å
• α: 70.888 ± 0.008°
• β: 86.375 ± 0.012°
• γ: 75.96 ± 0.009°
• Cell volume: 7122.7 ± 1.5 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1087
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2395
• Weighted residual factors for all reflections included in the refinement: 0.2591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No