Information card for entry 7001030

Structure parameters

• Formula: C54 H48 N33 Na Ni3 O33.5
• Calculated formula: C54 H48 N33 Na0.152 Ni3 O33
• 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: 15.211 ± 0.003 Å
• b: 15.363 ± 0.003 Å
• c: 19.525 ± 0.004 Å
• α: 111.999 ± 0.002°
• β: 91.168 ± 0.003°
• γ: 109.541 ± 0.002°
• Cell volume: 3931.1 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No