Information card for entry 4325588

Structure parameters

• Formula: H292 N28 Na8 O332 P8 Ti12 W60
• Calculated formula: N28 Na3.5 O296.5 P8 Ti12 W60
• SMILES: [NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[Na+].O.O.O.[Na+].O.O.O.[Na+].O.[Na+].[NH4+].O.O.O.O.O=[W]1234O[W]567(=O)O[W]89(=O)(O1)O[W]1%10%11(=O)O[W]%12%13(O5)([O]%11P5(=[O]%11[W]%14%15(O2)(O[W]2%16(O3)(=O)O[W](O8)(=O)(O1)(O[W]138(=O)O[W]%17%18(O%10)(=O)O[W]%10%19(O%13)(=O)O[W]%13%20(O[W]%11(O7)(=O)(O%14)O%12)(=O)O[W]7%11(O%15)(=O)O[W]%12(O2)(=O)(O1)=[O][Ti]12%14(O[Ti]%15%21%22%23[O]=[W]%24%25%26(O[W]%27%28%29(O[W]%30%31%32(=O)O[W]%33%34%35(=O)O[W]%36%37(=O)(O%30)O[W]%30%38%39(=O)O[W]%40%41(O%34)(=O)O[W]%34(O%33)(=O)(O%27)O[W]%27%33(=O)(O%24)O[W]%24%42(O%40)(=O)O[W]%40%43(O%38)(=O)O[W]%38%44%45(O[W]%46(O%36)(=O)(O%30)O[W](O%31)(=O)(O%28)(O[W](=O)(O%38)(O%25)(=[O]%15)[O]%45P(=[O]%42%43)([O]%26%33)[O]%15%23[Ti]%23(O[Ti]%25%26%28%30[O]=[W]%31%33%36(O[W]%38%42%43(O[W]%45%47%48(=O)O[W]%49%50%51(O[W]%52%53(=O)(O%45)O[W]%45%54%55(=O)O[W]%56%57([O]%55=P%55([O]%58[W]%59(O%47)(=O)(O%38)O[W]%58(O%52)(=O)(O%45)O[W]%38%45%47(=O)O[W](O%59)(=O)(O%33)(=[O]%25)[O]%47P%25%33=[O]%47[W]%52(O%54)(=O)(O%38)O[W]%38%47(O%57)(=O)O[W](O[W](O%51)(=O)(O%56)(O%42)[O]%43%55)(=O)(O%31)(=[O][Ti]%31%42(O[Ti]%43%47%51%54[O]=[W]%55%56%57(O[W]%58%59%60(O[W]%61%62%63(=O)O[W]%64%65%66(=O)O[W]%67%68(=O)(O%61)O[W]%61%69%70(=O)O[W]%71%72(O%64)(=O)O[W]%64(O%65)(=O)(O%58)O[W]%58%65(=O)(O[W]%73%74(O%71)(=O)O[W]%71%75(O%69)(=O)O[W]%69%76%77(O[W]%78(O%67)(=O)(O[W](O%62)(=O)(O%59)(O[W](=O)(O%56)(O%69)(=[O]%43)[O]%77=P([O]%74%75)([O]%57%65)[O]%43%54[Ti](O[Ti]%54([O]=%13)([O]=%10)(O1)O[Ti]([O]=3)(O[Ti]([O]=%45)([O]=%52)(O%31)(O%28)[O]%30%33%42)([O]=%17)(O2)[O]%14%54P(=[O]8%12)([O]%20%11)[O]%18%19)([O]=%71)([O]=%76)(O[Ti]%43(O[Ti]%15([O]=%40)([O]=%44)(O%23)O%22)([O]=%73)([O]=%58)O%47)O%51)[O]%78P(=[O]%60%64)([O]%70%72)[O]%63%66%68)O%61)=O)O%55)=O)=O)([O]=%38)O%26)[O]%36%25)[O]%48%49%53)(O%50)=O)=O)=O)=O)([O]=%27)([O]=%24)O%21)[O]%46=P([O]%29%34)([O]%39%41)[O]%32%35%37)=O)=O)=O)[O]=7)[O]5%16)=O)[O]469)=O.O.O.O.O.O.O.[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].O.[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].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: Encapsulation of Anion/Cation in the Central Cavity of Tetrameric Polyoxometalate, Composed of Four Trititanium(IV)-Substituted α-Dawson Subunits, Initiated by Protonation/Deprotonation of the Bridging Oxygen Atoms on the Intramolecular Surface
• Authors of publication: Yoshitaka Sakai; Shuji Ohta; Yukihiro Shintoyo; Shoko Yoshida; Yuhki Taguchi; Yusuke Matsuki; Satoshi Matsunaga; Kenji Nomiya
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 6575 - 6583
• a: 24.906 ± 0.007 Å
• b: 38.261 ± 0.011 Å
• c: 38.991 ± 0.011 Å
• α: 79.228 ± 0.005°
• β: 88.604 ± 0.005°
• γ: 87.418 ± 0.005°
• Cell volume: 36459 ± 18 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1564
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1846
• Weighted residual factors for all reflections included in the refinement: 0.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No