Information card for entry 4500696

Structure parameters

• Formula: C20 H59 Cu3 N12 Na2 Nd O81 P2 W22
• Calculated formula: C20 H48 Cu3 N12 Na2 Nd O81 P2 W22
• SMILES: c1cccc2c3cccc[n]3[Cu]3([n]12)[NH2]CC[NH2]3.[Na+].[W]123(=O)O[W]45(O[W]6(O[W]789([O]%10P%11(=O)[O]%12%13[W]%14(O8)(O6)(O[W]6%13(O[W]8%13([O]%11[W]%11(O[W]%15(=O)(O%13)O[W]%12(O%14)(=O)(=[O][Nd]%12%13%14([O]=7)([O]=[W]%10(=O)(O9)(O%11)O5)([O]=[W]579(=O)O[W]%10%11(=O)(O[W]%16%17%18(=O)O[W]%19(=O)(O[W]%20%21%22(=O)O[W]%23(=O)(O%17)O[W]%17(=O)(O%20)O[W](=O)(O[W](=O)(O%16)(=[O]%14)O%23)(O[W]%14(=O)(O[W](=O)(O%21)(O%19)(O5)[O]%22P([O]9%11)(=[O]%14)O%18)(O7)O%17)=[O]%12)O%10)=[O]%13)[O]=%15)O6)(=O)(O4)O8)(=O)O2)(=O)O3)=O)=O)(=O)O1)=O.[NH2]1CC[NH2][Cu]21[NH2]CC[NH2]2.[Cu]12([NH2]CC[NH2]1)[NH2]CC[NH2]2.O.[Na+].O.O
• Title of publication: 1-D, 2-D, and 3-D Organic‒Inorganic Hybrids Assembled from Keggin-type Polyoxometalates and 3d-4f Heterometals
• Authors of publication: Niu, Jingyang; Zhang, Shaowei; Chen, Huanni; Zhao, Junwei; Ma, Pengtao; Wang, Jingping
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 3769
• a: 15.563 ± 0.012 Å
• b: 19.967 ± 0.016 Å
• c: 20.922 ± 0.016 Å
• α: 116.419 ± 0.015°
• β: 91.769 ± 0.015°
• γ: 94.845 ± 0.016°
• Cell volume: 5785 ± 8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1528
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No