Information card for entry 4103095

Structure parameters

• Common name: U32Py16
• Formula: Na4 O240 P32 U32
• Calculated formula: Na4 O240 P32 U32
• SMILES: [O]12[U]3456(OP7(=O)OP(=O)(O4)O[U]489([O]%10[U]%11%12%13(OP%14(=O)O[U]%15%16%17([O]%18[U]%19%20%21(OP%22(=O)O[U]%23%24%25([O]%26[U]%27%28%29(OP%30(=O)O[U]%312([O]16)([O]1[U]26%32([O]%33[O]2[U]2%34%33([O]3[O]52)(=O)(OP2(=O)O[U]35%33(=O)([O]%35[O]5[U]5%36%37%35(OP%35(=O)O[U]%38%39([O]%40[O]%38[U]%38%41%40([O]%11[O]%13%38)(=O)(OP%11(=O)O[U]%13%38%40([O]%42[U]%43%44%45(=O)(OP%46(=O)O[U]%47%48([O]%49[O]%47[U]%47%50%49([O]%19[O]%21%47)(=O)(OP%19(=O)O[U]%21%47%49(=O)([O]%51[U]%52%53%54(OP%55(=O)O[U]%56%57([O]%58[O]%56[U]%56%59%58([O]%27[O]%29%56)(=O)(OP%27(=O)O[U]%29%56%58(=O)([O]%60[U]%61%62(OP(=O)(O%32)OP(=O)(O%61)O6)([O]6[U]%32%61%63(OP%64(=O)OP(=O)(O[U]%65%66([O]%67[O]%65[U]%65%68%67(=O)(OP%67(=O)O[U]%69%70([O]%71[O]%69[U]%69%72%71(=O)(OP%71(=O)O[U]%73%74([O]%75[O]%73[U]%73%76%75(=O)(OP%75(=O)O[U]%77%78([O]%32[O]%61%77)(=O)(OP(=O)(O%73)O%75)(=O)[O]%29[O]%58%78)(=O)[O]%53[O]%54%76)(=O)(OP(=O)(O%69)O%71)(=O)[O]%21[O]%49%74)(=O)[O]%44[O]%45%72)(=O)(OP(=O)(O%65)O%67)(=O)[O]%13[O]%40%70)(=O)[O]%36[O]%37%68)(=O)(=O)([O]3[O]%33%66)O%64)O%63)(=O)(=O)[O]%626)([O]%56%60)(=O)=O)(OP(=O)(O%59)O%27)=O)=O)([O]%23[O]%24%57)(=O)(OP(=O)(O%52)O%55)=O)([O]%47%51)(=O)=O)(OP(=O)(O%50)O%19)=O)=O)([O]%15[O]%16%48)(=O)(OP(=O)(O%43)O%46)=O)([O]%38%42)=O)(OP(=O)(O%41)O%11)(=O)=O)=O)([O]4[O]8%39)(=O)(OP(=O)(O5)O%35)=O)(=O)=O)(OP(=O)(O%34)O2)=O)=O)(=O)([O]%311)=O)(=O)(=O)OP(=O)(O%28)O%30)(=O)(=O)[O]%25%26)(=O)(=O)OP(=O)(O%20)O%22)(=O)(=O)[O]%17%18)(=O)(=O)OP(=O)(O%12)O%14)(=O)(=O)[O]9%10)(O7)(=O)=O)(=O)=O.[Na+].[Na+].[Na+].[Na+]
• 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: 28.456 ± 0.003 Å
• b: 28.456 ± 0.003 Å
• c: 28.08 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22738 ± 7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 107
• Hermann-Mauguin space group symbol: I 4 m m
• Hall space group symbol: I 4 -2
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No