Information card for entry 7017391

Structure parameters

• Formula: C116 H40 Cl8 Co4 N16 O4
• Calculated formula: C56 H32 Cl8 Co4 N16
• SMILES: c1[n]2c3c4c5ccc[n]4[Co]42(Cl)([n]2cc[n]6c7c2c2c(ccc[n]42)c2c7[n](ccc2)[Co]26([n]4cc[n]6c7c8c(ccc[n]8[Co]86([n]6cc[n]9c%10c6c6c(ccc[n]86)c6c%10[n](ccc6)[Co]69([n](c1)c3c1c5ccc[n]61)(Cl)Cl)(Cl)Cl)c1c(c47)[n]2ccc1)(Cl)Cl)Cl
• Title of publication: Self-assembled Co(ii) molecular squares incorporating the bridging ligand 4,7-phenanthrolino-5,6:5',6'-pyrazine.
• Authors of publication: Li, Feng; Clegg, Jack K.; D'Alessandro, Deanna M; Goux-Capes, Laurence; Sciortino, Natasha F.; Keene, Tony D.; Kepert, Cameron J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12388 - 12393
• a: 17.7258 ± 0.0012 Å
• b: 17.7258 ± 0.0012 Å
• c: 12.3159 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3869.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 134
• Hermann-Mauguin space group symbol: P 42/n n m :2
• Hall space group symbol: -P 4ac 2bc
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.2181
• Weighted residual factors for all reflections included in the refinement: 0.2292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No