Information card for entry 4511892

Structure parameters

• Formula: C20 H120 K N10 Na O160 Se6 W38 Zr4
• Calculated formula: C20 H80 K N10 Na O158 Se6 W38 Zr4
• SMILES: C[NH2+]C.C[NH2+]C.C[NH2+]C.[K+].[OH2][Zr]12345[O]=[W]678(O[W]9%10(=O)O[W]%11(=O)(O[W]%12%13(=O)O[W]%14%15([O]=[Se]%16O[W]%17(=O)(=[O][Zr]%18%19%20([O]=[W]%21%22%23(O[W]%24%25(O[W]%26%27(=O)O[W]%28%29%30(O[W]%31%32(=O)(O[W]%33(=O)(O%28)(O[W](=O)(O%21)(O[W](=[O]1)(O[Se](=[O][Zr]1%21%28%34([O]=[W]%35%36%37(O[W]%38%39(O[W]%40%41%42(O[W]%43%44%45(O[W]%46%47(O[W]%48%49(O[W]%50%51(O[W]%52(=[O]1)(O[W]1%53(O[W]%54(O[W]%55(O[W](=O)(O[W]%56%57(=O)(O[W](=O)(O%54)(O%50)(=[O][Zr]([OH2])([O]=%44)([O]=%37)([O]=%57)([O]=%48)[O]=%42)[O]=[Se]([O]%521)O%56)O%55)(O%36)=[O]%21)(=O)O%53)(O%51)=O)(=[O]%28)=O)(=O)O%49)=O)(O[W]1%21(O[W]%28%36(O[W](O[W](O%40)(O%28)(O%38)=O)(O%45)(=O)O%47)([O]1([W](=O)(O%39)(O%35)(O%36)O%21)[Se](=[O]%43)O%41)=O)(=O)O%46)=O)=O)=O)=O)=O)O[Se](=[O]4)O%34)[OH2])O3)(=[O]%19)(O[W](=[O]2)(=O)(O%17)O9)O%33)O[W](O%26)(=O)(O%22)O%29)[O]%30%32[Se](=[O]%24)O%23)O[W](O[W](=O)(O[W](=O)([O]6%16)(O%12)(=[O]5)O7)(=[O]%18)(O%13)O%31)(O%27)(=O)O%25)=O)(=O)=[O]%20)=O)([O]=%14)[OH2])(O%15)O%10)(O%11)=O)O8)=O.[NH2+](C)C.[NH2+](C)C.O.O.O.O.O.O.O.O.O.O.O.O.C[NH2+]C.C[NH2+]C.C[NH2+]C.C[NH2+]C.[NH2+](C)C.[Na+]
• Title of publication: Assembly of Keggin-/Dawson-type Polyoxotungstate Clusters with Different Metal Units and SeO32‒Heteroanion Templates
• Authors of publication: Chen, Wei-Chao; Yan, Li-Kai; Wu, Cai-Xia; Wang, Xin-Long; Shao, Kui-Zhan; Su, Zhong-Min; Wang, En-Bo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 5099
• a: 14.1124 ± 0.0014 Å
• b: 15.5421 ± 0.0016 Å
• c: 20.97 ± 0.002 Å
• α: 105.483 ± 0.002°
• β: 95.186 ± 0.002°
• γ: 94.1 ± 0.002°
• Cell volume: 4392.5 ± 0.8 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: 0.1094
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No