Information card for entry 4325389

Structure parameters

• Common name: U42Py3
• Formula: K9 O317 P6 U42
• Calculated formula: K9 O317 P6 U42
• SMILES: [K+].[K+].[O]12[U]3456([O]7[U]89%10([O]%11[O]8[U]8%12%13%11(=O)([O]%11[U]%142([O]14)(O[U]124([O]%15[U]%16%17%18([O]%19[U]%20%21%22(=O)([O]%23[U]%24%25%26(O[U]%27%28%29([O]%30[U]%31%32%33([O]%34[U]%35%36%37([O]%38[U]%39%40%41(=O)([O]%42[U]%43%44(O[U]%45%46%47([O]%48[U]%49%50%51([O]%52[U]%53%54([O]%55[U]%56(=O)([O]%57[U]%58%59(O[U]%60%61([O]1[O]2%60)(=O)([O]%24[O]%25%61)(=O)O%59)([O]%45[O]%47%58)(=O)([O]%56%57)=O)([O]%53%55)(=O)(O%12)O%13)([O]%51%52)(=O)(OP1(OP(=O)(O[U]2%12%13([O]%24[U]%25%45%47(O[U]%51%52%53([O]%55[O]%52[U]%52%55(O%49)([O]%49[U]%55([O]%56[O]%55[U]%55%57%56(=O)([O]%51[O]%53%55)(=O)O[U]%51%53%55(=O)([O]%56[U]%58%59%60(O[U]%61%62([O]%25[O]%47%61)(=O)([O]%25[U]%47%61(O[U]%63%64%65([O]%66[U]%67([O]%68[U]%69%70([O]%71[U]%72%73%74(=O)([O]%75[U]%76%77(O[U]%78%79([O]%80[U]%81%82([O]%83[U]%84%85([O]%51[O]%53%84)([O]%82%83)(=O)(OP(O%36)(OP(=O)(O%85)O%37)=O)=O)(O[U]%36%37%51([O]%53[O]%37[U]%37%53(O%31)([O]%31[U]%53([O]%82[O]%53[U]%53%82(=O)([O]%36[O]%51%53)(=O)(O%73)O%74)(=O)([O]%37%31)(=O)(O%21)O%22)(O%32)(=O)=O)(O%81)(=O)=O)([O]%78%80)(=O)=O)(=O)([O]%58[O]%59%79)(=O)O%77)([O]%63[O]%65%76)(=O)([O]%72%75)=O)([O]%69%71)=O)([O]%67%68)(=O)(OP(O%17)(OP(=O)(O%70)O%18)=O)=O)(O3)(=O)(O5)([O]%64%66)=O)(=O)(=O)O%61)(=O)([O]3[U]5(=O)([O]2[O]%125)([O]%473)(=O)(O9)O%10)([O]%62%25)=O)(=O)O%60)(=O)([O]%55%56)=O)(=O)O%57)(=O)([O]%52%49)(=O)([O]%40)O%41)(O%50)(=O)=O)(O%45)(=O)=O)(=O)([O]%13%24)=O)(=O)(O1)=O)O%54)=O)=O)([O]%46%48)(=O)=O)(=O)(=O)O%44)([O]%27[O]%29%43)(=O)([O]%39%42)=O)([O]%35%38)=O)([O]%33%34)(=O)=O)([O]%28%30)(=O)=O)(=O)(=O)O%26)(=O)([O]%20%23)=O)([O]%16%19)=O)([O]4%15)(=O)=O)(O%14)(=O)=O)([O]8%11)(=O)=O)=O)(=O)([O]67)=O)(=O)=O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[K+].[K+].[K+].[K+].[K+].[K+].[K+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Complex nanoscale Cage Clusters Built from Uranyl Polyhedra and Phosphate Tetrahedra
• Authors of publication: Daniel K. Unruh; Jie Ling; Jie Qiu; Laura Pressprich; Melissa Baranay; Matthew Ward; Peter C. Burns
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5509 - 5516
• a: 26.605 ± 0.011 Å
• b: 26.605 ± 0.011 Å
• c: 33.08 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 20278 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.1372
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2934
• Weighted residual factors for all reflections included in the refinement: 0.3144
• Goodness-of-fit parameter for all reflections included in the refinement: 2.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No