Information card for entry 7021231

Structure parameters

• Formula: C64 K16 Na28 O668 P64 U64
• Calculated formula: C64 K16 Na26.4 O590 P64 U64
• SMILES: [U]12345(=O)(=O)[O]6[U]789(=O)([O]26)(=O)OP2(=O)O[U]6%10%11(OP(C2(O)C)(O7)O)(=O)(=O)[O]2[U]7%12%13([O]2%11)(=O)(=O)[O]2[U]%11%14%15(=O)([O]2%12)(=O)OP2(=O)O[U]%12%16%17(=O)(=O)OP(C2(O)C)(O%11)(=O)[O]2[U]%11%18%19(=O)([O]2%12)(=O)[O]2[U]%12%20%21(=O)([O]2%11)(=O)OP2(=O)O[U]%11%22%23(OP(C2(O)C)(O%12)O)(=O)(=O)[O]2[U]%12%24%25([O]2%11)(=O)(=O)[O]2[U]%11%26%27(=O)([O]2%12)(=O)OP2(=O)O[U]%12%28%29(=O)(=O)(OP(C2(O)C)(O%11)=O)[O]2[U]%11%30%31(=O)([O]2%12)(=O)[O]2[U]%12%32%33(=O)([O]2%11)(=O)OP2(=O)O[U]%11%34%35(=O)(=O)(OP(C2(O)C)(O%12)O)[O]2[U]%12%36%37([O]2%11)(=O)(=O)[O]2[U]%11%38%39(=O)([O]2%12)(=O)OP2(=O)O[U]%12%40%41(=O)(=O)(OP(C2(O)C)(O%11)O)[O]2[U]%11%42%43(=O)([O]2%12)(=O)[O]2[U]%12%44%45(=O)([O]2%11)(=O)OP2(=O)O[U]%11%46%47(=O)(=O)(OP(C2(O)C)(O%12)O)[O]2[U]%12%48([O]2%11)(=O)(=O)([O]2[U]%11%49%50(=O)([O]2%12)(=O)OP2(=O)O[U]%12%51([O]1[O]4%51)(=O)(=O)(OP(C2(O)C)(O%11)O)[O]1[U]24([O]8[O]94)(=O)([O]1%12)(=O)OP1(=O)O[U]489(OP(O2)(=O)C1(O)C)(=O)(=O)[O]1[U]2%11(OP%12(O[U]%51%52([O]%46[O]%47%51)([O]%49[O]%50%52)(OP(O2)(=O)C%12(O)C)(=O)=O)=O)(=O)(=O)([O]14)[O]1[U]24%12([O]1%11)(=O)(=O)[O]1[U]%11%46([O]8[O]9%11)(=O)(=O)([O]21)OP1(=O)O[U]289(OP(=O)(O%46)C1(O)C)(=O)(=O)[O]1[U]%11%46(=O)(=O)([O]12)(OP1(=O)O[U]2%47%49(OP(=O)(O%11)C1(O)C)(=O)(=O)[O]1[U]%11%50(=O)(=O)([O]21)([O]1[U]2%51(=O)([O]1%11)(=O)(OP(O%31)(=O)C(P(=O)(O%30)O2)(O)C)[O]1[U]2%11(OP(O%25)(=O)C(P(O%24)(O%11)=O)(O)C)([O]%47[O]2%49)(=O)(=O)[O]1%51)OP1(=O)O[U]2%11%24(OP(=O)(O%50)C1(O)C)(=O)(=O)[O]1[U]%25%30(OP(O4)(=O)C(P(=O)(O%25)O%12)(O)C)(=O)(=O)([O]12)[O]1[U]24(=O)([O]1%30)(=O)(OP1(=O)O[U]%12%25([O]%44[O]%45%12)([O]%40[O]%41%25)(OP(=O)(O2)C1(O)C)(=O)=O)[O]1[U]2%12([O]%24[O]2%11)(=O)(=O)([O]14)OP1(=O)O[U]24([O]%34[O]2%35)([O]%38[O]4%39)(OP(O%12)(=O)C1(O)C)(=O)=O)[O]1[U]24(=O)([O]1%46)(=O)(OP1(=O)O[U]%11%12([O]%20[O]%21%11)([O]%16[O]%17%12)(OP(=O)(O2)C1(O)C)(=O)=O)[O]1[U]2%11([O]9[O]82)(=O)(=O)([O]41)OP1(=O)O[U]24([O]6[O]2%10)([O]%14[O]4%15)(=O)(=O)OP(O%11)(=O)C1(O)C)OP1(=O)O[U]246(=O)(=O)(OP(O%48)(=O)C1(O)C)[O]1[U]89(=O)(=O)([O]21)(OP(O5)(=O)C(P(=O)(O3)O8)(O)C)[O]1[U]235([O]91)(=O)(=O)[O]1[U]8%10(=O)([O]51)(=O)([O]4[O]68)OP1(=O)O[U]8%11%12(=O)(=O)(OP(=O)(O%10)C1(O)C)[O]1[U]%10%14(=O)([O]1%11)(=O)([O]1[U]%11%15(OP(O%37)(=O)C(P(O%36)(O%11)=O)(O)C)(=O)([O]1%10)(=O)[O]1[U]%10%11(OP(O%43)(=O)C(P(=O)(O%42)O%11)(O)C)([O]8[O]%12%10)(=O)(=O)[O]1%15)OP1(=O)O[U]8%10%11(=O)(=O)(OP(=O)(O%14)C1(O)C)[O]1[U]%12%14(=O)([O]18)(=O)([O]1[U]8%15(=O)([O]1%12)(=O)(OP1(=O)O[U]%12%16([O]%22[O]%23%12)([O]%26[O]%27%16)(OP(O8)(=O)C1(O)C)(=O)O)[O]1[U]8%12([O]%10[O]8%11)(=O)(=O)([O]1%15)OP1(=O)O[U]8%10([O]%32[O]8%33)([O]%28[O]%29%10)(OP(=O)(O%12)C1(O)C)(=O)=O)OP1(=O)O[U]8%10%11(=O)(=O)(OP(=O)(O%14)C1(O)C)[O]1[U]%12%14(OP(O2)(=O)C(P(=O)(O3)O%12)(O)C)(=O)([O]81)(=O)[O]1[U]23(=O)([O]1%14)(=O)(OP(O%13)(=O)C(P(O7)(O2)=O)(O)C)[O]2[U]78(OP(O%19)(=O)C(P(=O)(O%18)O7)(O)C)([O]%10[O]8%11)(=O)(=O)[O]23.[K+].[Na+].[K+].[Na+].[K+].[Na+].[K+].[Na+].[K+].[Na+].[K+].[Na+].[K+].[Na+].[K+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[K+].[Na+].[K+].[Na+].[K+].[Na+].[K+].[Na+].[K+].[Na+].[K+].[Na+].[K+].[Na+].[K+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].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.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: Cage clusters built from uranyl ions bridged through peroxo and 1-hydroxyethane-1,1-diphosphonic acid ligands.
• Authors of publication: Liao, Zuolei; Ling, Jie; Reinke, Laura R.; Szymanowski, Jennifer E. S.; Sigmon, Ginger E.; Burns, Peter C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 6793 - 6802
• a: 34.056 ± 0.003 Å
• b: 34.056 ± 0.003 Å
• c: 40.022 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 46418 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.2318
• Weighted residual factors for all reflections included in the refinement: 0.2754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No