Information card for entry 7049022

Structure parameters

• Formula: C36 H64 Cu4 Ge La0.5 N6 Na0.5 O72 W12
• Calculated formula: C36 H24 Cu4 Ge La0.5 N6 Na0.5 O72 W12
• SMILES: [n]12ccccc1C(=O)O[Cu]12[O]=C(c2[n]1cccc2)O[Cu]1(OC(=O)c2[n]1cccc2)[OH2].O=[W]1234O[W]567(=O)O[W]89(=O)(O1)O[W]1%10%11(O[W]%12%13(=O)(O2)[O]2%10[W]%10(O[W]%14%15%16(=O)O[W]%17%18(O[W]%19%20(O[W](=O)(O1)(O8)([O]%17%19[Ge]2([O]1%15[W](=O)(O[W]1(=O)(O%14)(O7)O%20)(O%12)(O3)O%16)[O]469)O%18)(O5)=O)(=O)O%10)(O%11)(O%13)=O)=O.[La](OC1=[O][Cu]2([n]3ccccc3C(O2)=[O][Cu]2([n]3ccccc3C(=O)O2)[OH2])[n]2ccccc12)([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O.O.O
• Title of publication: Organic-inorganic hybrids assembled from plenary Keggin-type germanotungstate units and 3d-4f heterometal clusters.
• Authors of publication: Li, Huijie; Gong, Peijun; Jiang, Jun; Li, Yamin; Pang, Jingjing; Chen, Lijuan; Zhao, Junwei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 11
• Pages of publication: 3730 - 3742
• a: 18.7617 ± 0.0009 Å
• b: 14.7533 ± 0.0007 Å
• c: 31.1104 ± 0.0015 Å
• α: 90°
• β: 94.991 ± 0.001°
• γ: 90°
• Cell volume: 8578.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No