Information card for entry 7210391

Structure parameters

• Common name: [Cu5(L1)4(MeOH)4](ClO4)2
• Formula: C40 H56 Cl2 Cu5 N8 O20
• Calculated formula: C40 H56 Cl2 Cu5 N8 O20
• SMILES: C[N]1([Cu]23[N]4[O]5[Cu]67[O]3[N]3=C(O2)c2c([N](C)(C)[Cu]83(OC3c9c(cccc9)[N](C)(C)[Cu]9([N]=3[O]68)OC3=[N]([O]79)[Cu]5([N](C)(C)c5ccccc35)(OC=4c3c1cccc3)[OH]C)[OH]C)cccc2)C.[O-]Cl(=O)(=O)=O.CO.[O-]Cl(=O)(=O)=O.CO
• 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: 17.9896 ± 0.0007 Å
• b: 12.2939 ± 0.0004 Å
• c: 23.8922 ± 0.0009 Å
• α: 90°
• β: 107.805 ± 0.004°
• γ: 90°
• Cell volume: 5031 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No