Information card for entry 7001028

Structure parameters

• Formula: C45 H84 Cl4.5 N36 Ni3 O45
• Calculated formula: C45 H42 Cl4.5 N36 Ni3 O28
• SMILES: [Ni]1234([OH2])[n]5cccnc5C(N)=[N]1NC(=O)c1[nH][n]5[Ni]67([OH2])([N](NC(=O)c5c1)=C(N)c1nccc[n]61)[n]1cccnc1C(N)=[N]7NC(=O)c1[nH][n]5[Ni]67([OH2])([N](NC(=O)c5c1)=C(N)c1nccc[n]61)[n]1cccnc1C(N)=[N]7NC(=O)c1[nH][n]2c(c1)C(=O)N[N]3=C(N)c1nccc[n]41.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• 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: 18.467 ± 0.002 Å
• b: 23.324 ± 0.003 Å
• c: 27.695 ± 0.003 Å
• α: 91.222 ± 0.004°
• β: 90.503 ± 0.002°
• γ: 103.174 ± 0.004°
• Cell volume: 11611 ± 2 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 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: 0.1039
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.2177
• Weighted residual factors for all reflections included in the refinement: 0.2393
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No