Information card for entry 7049041

Structure parameters

• Formula: C63 H45 Cu24 Na6 O118 P
• Calculated formula: C63 H45 Cu24 Na6 O118 P
• SMILES: [Cu]1234OC(=O)[C@H]5[OH]1[Cu]167[OH]8[Cu]9(OC(=O)C([OH]39)(C(O2)=O)C23[OH]9[Cu]%10%11([O]%12[Cu]%13%14%15[O]%16%11[Cu]%11%17%18%19[OH]%10[C@@H]5C%12=[O][Cu]5%10%12%20[O]%21P([O]%13%18)(=O)[O]%13[Cu]%18%22%23%24[OH]%25[Cu]%26%27%28[O]%29[Cu]%30%13(OC(=O)[C@@H]([OH]%11%30)[C@@H]%11[OH]%17[Cu]9(OC3=O)(OC%11=O)OC%16=O)[O]%23%28C(O[Cu]39(OC(=O)C([OH]%273)(C3%11[OH]%13[Cu]%16%17(OC(=O)[C@@H]([OH]%16[Cu]%16%23%27[OH]%28[Cu]%13(OC%11=O)(OC(=O)[C@@H]%28[C@@H]%11[OH]%16[Cu](OC%11=O)(OC(O%27)=O)[OH2])OC([O]%17%23)=O)[C@H]%25C%29=[O]%19)OC3=O)C(O%26)=O)OC(=O)[C@@H]([OH]%229)[C@@H]3[OH]%18[Cu]9%21(OC3=O)[O]3[Cu]%11%13%16[OH]5[C@@H]([C@@H]5[OH]%17[Cu]%18%19(OC5=O)OC(=O)C5([OH]%18[Cu]%18%21(OC5=O)OC(=O)[C@H]5[OH]%18[Cu]%18%17([OH]%17[Cu](OC(=O)[C@H]5%17)(OC(O%18)=O)[OH2])[O]%19C(O%21)=O)C5([OH]%13[Cu]%13(OC5=O)(OC(=O)[C@@H]([OH]%12%13)[C@H]([OH]%15%10)C(O%14)=O)OC([O]%209%16)=O)C(O%11)=O)C3=[O]%24)=O)OC2=O)(OC(=O)[C@@H]8[C@@H]2[OH]1[Cu](OC2=O)(OC(O7)=O)[OH2])OC([O]46)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Title of publication: Emergence of complex chiral coordination clusters {CuNa₁₂} by using multiple ligands under oxidizing conditions.
• Authors of publication: Meng, Wei; Ye, Hongfang; Liu, Shuai; Xu, Feng; Xu, Weijian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 10
• Pages of publication: 3204 - 3208
• a: 29.9131 ± 0.0009 Å
• b: 29.9131 ± 0.0009 Å
• c: 29.352 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 22745.3 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 182
• Hermann-Mauguin space group symbol: P 63 2 2
• Hall space group symbol: P 6c 2c
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No