Information card for entry 7001031

Structure parameters

• Formula: C144 H129.8 Cu12 N89.525 Na1.525 O53.475
• Calculated formula: C144 H112 Cu12 N86 Na1.53 O34
• SMILES: [Cu]12345[O]6[Cu]789[O]%10[Na]%11%12[O]%13[Cu]%14%15%16[O]1C(=N[N]5=C(N)c1[n]4cccc1)c1[n]%16[n]4[Cu]5%16%17OC(=N[N]%17=C(N)c%17[n]%16cccc%17)c%16n[n]%17[Na]%18%19[O]%20[Cu]%21%22([O]%23[Cu]%24%25%26%27[O]%28[Cu]%29%30([O]%18C(=N[N]%29=C(N)c%18[n]%30cccc%18)c%18[n]%19nc(C%19=N[N]%29[Cu]%30([O]%31[Cu]%32%33%34([O]%35[Cu]%36%37(OC(=N[N]%36=C(N)c%36[n]%37cccc%36)c%36n[n]%11c(C%13=N[N]%15=C(N)c%11[n]%14cccc%11)cc%36)[n]%11[n]%22c(ccc%11C%35=N[N]%34=C(N)c%11[n]%33cccc%11)C%23=N[N]%26=C(N)c%11[n]%27cccc%11)[N](N=C%31c%11[n]%30[n]7c(C6=N[N]3=C(N)c3[n]2cccc3)cc%11)=C(N)c2[n]%32cccc2)(O%19)[n]2ccccc2C=%29N)cc%18)[n]2[n]3[Cu]67([O]%11[Cu]%13%14%15([O]5C(=N[N]%14=C(N)c5[n]%15cccc5)c4cc1)[n]1ccccc1C(N)=[N]%13N=C%11c3ccc2C%28=N[N]%24=C(N)c1[n]%25cccc1)OC(=N[N]6=C(N)c1[n]7cccc1)c1n[n]%12c(C%10=N[N]9=C(N)c2[n]8cccc2)cc1)[N](N=C%20c%17cc%16)=C(N)c1[n]%21cccc1.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=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: 20.114 ± 0.003 Å
• b: 21.693 ± 0.003 Å
• c: 24.54 ± 0.003 Å
• α: 95.631 ± 0.002°
• β: 101.818 ± 0.002°
• γ: 101.02 ± 0.003°
• Cell volume: 10182 ± 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: 0.126
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.246
• Weighted residual factors for all reflections included in the refinement: 0.275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No