Information card for entry 7210393

Structure parameters

• Common name: [Cu5(L)4(py)6](ClO4)2
• Formula: C66 H70 Cl2 Cu5 N14 O16
• Calculated formula: C66 H70 Cl2 Cu5 N14 O16
• SMILES: C1(c2ccccc2N(C)C)=[N]2[O]3[Cu]45[O]6[N]7=C(O[Cu]26([n]2ccccc2)[n]2ccccc2)c2ccccc2[N](C)([Cu]27([n]6ccccc6)[O]4[N](=C(c4ccccc4N(C)C)O2)[Cu]2([n]4ccccc4)([n]4ccccc4)[O]5[N]4=C(O2)c2ccccc2[N](C)(C)[Cu]34(O1)[n]1ccccc1)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Progressive decoration of pentanuclear Cu(ii) 12-metallacrown-4 nodes towards targeted 1- and 2D extended networks
• Authors of publication: McDonald, Cecelia; Whyte, Teresa; Taylor, Stephanie M.; Sanz, Sergio; Brechin, Euan K.; Gaynor, Declan; Jones, Leigh F.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 34
• Pages of publication: 6672
• a: 11.3067 ± 0.0003 Å
• b: 12.7372 ± 0.0005 Å
• c: 13.2511 ± 0.0004 Å
• α: 97.753 ± 0.003°
• β: 104.385 ± 0.003°
• γ: 103.13 ± 0.003°
• Cell volume: 1762.79 ± 0.11 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: 0.0348
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No