Information card for entry 7035556

Structure parameters

• Common name: [Cu30]
• Formula: C246 H202 Cl4 Cu30 N32 O94
• Calculated formula: C246 H202 Cl4 Cu30 N32 O94
• SMILES: [Cu]1234Oc5c(OC)cccc5C=[N]3c3c(C5=[N]4[O]4[Cu]67O2c2c([O]1C)cccc2C=[N]6c1c(cccc1)C1=[N]7[O]2[Cu]4(O5)[O]([Cu]45[O]6[Cu]78[N](=Cc9c([O]7[Cu]7%10[N]6=C(c6ccccc6[N]%10=Cc6c([O]7)c(OC)ccc6)O4)c(OC)ccc9)c4c(C6=[N]8[O]5[Cu]2(O1)O6)cccc4)C)cccc3.[Cu]1234[N]5[O]6[Cu]78[O]2c2c([O]3C)cccc2C=[N]8c2c(C3=[N]7[O]7[Cu]6(OC=5c5ccccc5[N]4=Cc4cccc(OC)c4[O]1)[OH][Cu]14[O]5[Cu]6(OC8=[N]9[Cu]%10%11([N](=Cc%12c([O]%11)c(OC)ccc%12)c%11ccccc8%11)[O]8c%11c([O]%10C)cccc%11C=[N]%10[Cu]8([O]69)[N]5=C(O1)c1c%10cccc1)[OH][Cu]7(O3)[O]14[Cu]34OC5[N]6[Cu]78[O]9[Cu]%10%11([O]c%12c(C=[N]%11c%11c(C%13=[N]%10[O]7[Cu]([OH][Cu]71[O]1[Cu]%10([O]%14[Cu]%15%16[N]1=C(c1c([N]%16=Cc%16c%17[O]%15[Cu]%15%18([N](=Cc%19c([O]%15)c(OC)ccc%19)c%15c(C(=[N]%14%18)O%10)cccc%15)[O](C)c%17ccc%16)cccc1)O7)[OH]4)(O%13)[O]36)cccc%11)cccc%12OC)[O](c1cccc(c91)C=[N]8c1c5cccc1)C)cccc2.[Cu]123[N]4[O]5[Cu]6([O]([Cu]78[O]9[Cu]%10([O]6[N]6=C(O%10)c%10c([N]%11=Cc%12c([O]1[Cu]56%11[OH]C)c(OC)ccc%12)cccc%10)OC1c5c([N]6[Cu]%10([N]9=1)[O]1[Cu]9%11(Oc%12c(OC)cccc%12C=[N]9c9c(C(=[N]%11[O]7%10)O8)cccc9)[O](c7c1c(C=6)ccc7)C)cccc5)C)OC=4c1c([N]3=Cc3cccc(OC)c3[O]2)cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.OC.O.O.OC.O
• Title of publication: Molecular Pac-Man and Tacos: layered Cu(ii) cages from ligands with high binding site concentrations.
• Authors of publication: McDonald, Cecelia; Williams, David W.; Comar, Priyanka; Coles, Simon J.; Keene, Tony D.; Pitak, Mateusz B.; Brechin, Euan K.; Jones, Leigh F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 29
• Pages of publication: 13359 - 13368
• a: 18.6255 ± 0.0005 Å
• b: 20.6535 ± 0.0007 Å
• c: 38.2976 ± 0.0012 Å
• α: 92.913 ± 0.003°
• β: 99.064 ± 0.003°
• γ: 103.632 ± 0.003°
• Cell volume: 14079.1 ± 0.8 ų
• Cell temperature: 150 ± 3 K
• Ambient diffraction temperature: 150 ± 3 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: 0.1962
• Residual factor for significantly intense reflections: 0.1234
• Weighted residual factors for significantly intense reflections: 0.2895
• Weighted residual factors for all reflections included in the refinement: 0.3398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No