Information card for entry 4103090

Structure parameters

• Common name: U20Py10
• Formula: K29 O158 P20 U20
• Calculated formula: K29 O158 P20 U20
• SMILES: O=[U]12345(=O)[O]6[U]789([O]%10[O]7[U]7%11%12%10(=O)([O]%10[O]7[U]7%13%14%10(=O)([O]%10[O]7[U]7%15%10(OP%10(O[U]%16%17%18([O]%19[U]%20%21%22(=O)(OP%23(=O)O[U]%24%25%26([O]%27[O]%26[U]%26%28%29%27(OP%27(OP(O%29)(=O)O[U]%29%30([O]%31[U]%32%33(=O)(OP(O%13)(OP(O%32)(O%14)=O)=O)([O]%13[U]%14%32%34([O]%35[U]%36%37(=O)(OP(O%11)(OP(O%36)(O%12)=O)=O)([O]%11[U]%12%36%38([O]%39[U]%40%41([O]%42[U]%43%44(=O)(OP%45(O[U]%46%47(=O)([O]%48[O]%47[U]%47%49%48(OP(OP(O%49)(=O)O%38)(O%36)=O)([O]%36[U]%38%48(=O)(=O)([O]%26[O]%28%48)(OP(OP(O%38)(O%34)=O)(O%32)=O)[O]%47%36)(=O)=O)([O]%24[O]%25%46)(=O)OP(O%45)(O%43)=O)=O)([O]%24[U]%25%26([O]%20[O]%22%25)(=O)([O]%44%24)(OP(OP(O%26)(O4)=O)(O3)=O)=O)([O]%40%42)=O)([O]%12%39)(=O)(OP(O8)(OP(=O)(O9)O%41)=O)=O)(=O)([O]%37%11)=O)(=O)[O]%14%35)(=O)([O]%33%13)=O)([O]%30%31)=O)([O]%16[O]%17%29)(=O)(O%27)=O)=O)(=O)=O)(=O)(=O)OP(=O)(O%23)O%21)([O]%18%19)=O)(=O)(OP(=O)(O%10)O%15)=O)=O)([O]2[O]57)(=O)=O)=O)=O)(=O)(=O)[O]16.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].O.O.O.O.O.O.O.O
• Title of publication: Uranium Pyrophosphate/Methylenediphosphonate Polyoxometalate Cage Clusters
• Authors of publication: Jie Ling; Jie Qiu; Ginger E. Sigmon; Matthew Ward; Jennifer E. S. Szymanowski; Peter C. Burns
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13395 - 13402
• a: 30.641 ± 0.002 Å
• b: 19.1329 ± 0.0015 Å
• c: 21.936 ± 0.003 Å
• α: 90°
• β: 129.563 ± 0.001°
• γ: 90°
• Cell volume: 9914.1 ± 1.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No