Information card for entry 4341040

Structure parameters

• Formula: H76 Na12 Nb28 O278 P8 W48
• Calculated formula: Na12 Nb28 O278.25 P8 W48
• SMILES: [W]1234(=O)O[W]567([O]84[Nb]4(O3)(O7)(=O)O[Nb]379%10O[W]%11%12(O1)(=O)O[W]1%13(O2)(=O)O[W]2%14(O5)([O]%13=P8([O]3%12)[O]3[W]5(O6)(O2)(=O)O[Nb]23(O4)(O9)O[Nb]346(O[Nb]89%12%13O[W]%15%16%17(O[W]%18%19%20(O[W]%21%22%23(O[W]%24%25%26(=O)O[W]%27%28%29(O[W]%30(O%22)(O%18)(=O)O[W]%18%22(O%15)(=O)O[W]%15%31(O%29)([O]%22=P%22([O]8%17)[O]8[W]%17%29(O[W]%32(O%24)(O%28)(=O)O[Nb]%24%28%33(O[Nb]%34%35%36(O[W]%37%38(O%11)(=O)O[W]%11%39(O1)(=O)O[W]1%40(O%14)([O]%39=P%14([O]%34%38)[O]%34[W]%38(O5)(O1)(=O)O[Nb]%34(O2)(O[Nb]1(O[Nb]2(O%19)([O]%20=P([O]%21%26[Nb](O%25)(O%23)(=O)(O2)O%28)([O]%27%30)[O]%32%24)(O%33)O9)(=O)(O[Nb]25(O[Nb]9%19%20%21O[W]%23%24%25(O[W]%26%27%28(O[W]%30%32%33(O[W]%34%39%41(=O)O[W]%42%43%44(=O)O[W]%45%46(O%34)(=O)O[W]%34(O%32)([O]%46=P%32%46[O]%30%41[Nb]%30(O%39)(O%33)(=O)O[Nb]%33%39(O%43)([O]%44%32)O[Nb]%32%41%43%44O[W]%47%48%49(O[W]%50%51%52(O[W]%53%54%55(=O)O[W]%56%57%58([O]%59%55[Nb]%55(O%54)(O%58)(=O)O[Nb]%54%58%60(O[W]%61%62(O%56)(=O)O[W]%56%63(O%57)(=O)O[W](O%53)([O]%63=P%59([O]%54%62)[O]%52[Nb](O[Nb]%52%53(O[W]%54%57(O%42)(=O)O[W]%42%59(O%45)(=O)O[W]%45(O%34)([O]%59=P([O]%52%57)([O]9%25)[O]9%25[W]%34(O%54)(O%42)(=O)O[W]9(O%45)(O%24)(=O)O[Nb]%25(O%34)(O%21)(O%53)=O)(=O)O%23)(O%39)O%20)(O%51)(O%55)(O%58)O%41)(=O)(O%50)O[W]9%20(O[W]%21%23(O%56)(O[W]%24%25(O%61)(=O)O[W]%34%39(O%21)(=O)O[W]%21(O%20)(O%48)([O]%20%39[Nb](O%34)(O%21)(O[Nb](O%24)([O]%25=P%20([O]9%23)[O]%32%49)(O%60)(O%43)O[Nb](O1)(O4)(O[Nb](O%27)([O]%28%46)(O%30)(O%33)O%19)(O5)=O)(O%44)=O)=O)=O)(=O)O%47)O2)=O)=O)=O)(=O)O%26)=O)=O)=O)(=O)O6)O3)(O%35)O[Nb]12(O[W]3(O%37)(O%11)(=O)O[W](O%40)(O%38)([O]%1413)(=O)O2)(O%36)=O)=O)O%10)O[Nb]8(O7)(O%29)(O%12)O[Nb]12(O[W]3(O%16)(O%18)(=O)O[W](O%31)(O%17)([O]%2213)(=O)O2)(O%13)=O)(O%15)=O)=O)=O)=O)=O)=O)=O)=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O
• Title of publication: A new Nb₂₈ cluster based on tungstophosphate, [{Nb₄O₆(OH)₄}{Nb₆P₂W₁₂O₆₁}₄]³⁶⁻.
• Authors of publication: Zhang, Dongdi; Liang, Zhijie; Xie, Songqiang; Ma, Pengtao; Zhang, Chao; Wang, Jingping; Niu, Jingyang
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 9917 - 9922
• a: 44.907 ± 0.012 Å
• b: 31.328 ± 0.009 Å
• c: 25.536 ± 0.007 Å
• α: 90°
• β: 92.954 ± 0.006°
• γ: 90°
• Cell volume: 35877 ± 17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1905
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.2052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No