Information card for entry 7111037

Structure parameters

• Formula: C8 H280 Mo54 Na32 O308
• Calculated formula: C8 Mo54 Na6 O258
• SMILES: [Mo]123([O]45[Mo]6(O3)([O]3[Mo]78([O]9%10[Mo]%1143([O]34[Mo]%12%13%149([Mo]9%15%16([O]7%12)([O]78[Mo]8%12%17([Mo]%18%19%20%21([O]%12[Na]%107([O]%139)([O]=[Mo]79%10([O]%19[Mo]%12%13([O]%20[Mo]%19%20([O]%21[Mo]([O]%158)([O]%17%18)(O%19)(=O)=O)([O]%12[Mo]8%12%15([Mo]%17%18%19%21([O]%12[Na]%12%22([O]%20)([O]%20%21[Mo]%21%23([Mo]%24%25%26([O]%21[Mo]%21%20([O]%22%24[Mo]%20%22%24([O]%27%25[Mo]%25(O%26)([O]%26[Mo]%28%29%30%27[O]%27%22[Mo](O%30)([O]%21%24)(O[Mo]%21%27([O]%28[Mo]%22%24%26([Mo]%26%27%28([O]%30[Mo]%31([O]%32%33[Mo]%34(O%31)([O]%31[Mo]%35%36([O]%37%38[Mo]%39%32%31([O]%31%32[Mo]%40%41%37([Mo]%37%42%43([O]%35%40)([O]%35%36[Mo]%36%40%44([Mo]%45%46%47%48([O]%40[Na]%38%35([O]%41%37)([O]=[Mo]%35%37%38([O]%46[Mo]%40%41([O]%47[Mo]%46%47([O]%48[Mo]([O]%42%36)([O]%44%45)(O%46)(=O)=O)([O]%40[Mo]%36%40%42([Mo]%44%45%46%48([O]%40[Na]%40%49([O]=%47)([O]%47%48[Mo]%48%50([Mo]%51%52%53([O]%48[Mo]%48%47([O]%49%51[Mo]%47%49%51([O]%54%52[Mo]%52(O%53)([O]%53[Mo]%55%56%57%58([Mo]%59%60([O]1[Mo]154(O6)[O]%59[Mo]3(O%11)(O%14)(=[O][Na]([O]%56%60)([O]=1)([OH2])([O]=%52)[O]=[Mo]13%54%53[O]4%49[Mo](O3)([O]%48%51)(O[Mo]4(O%57)([O]%581)(=O)=O)(=O)=O)=O)(O2)(O%55)=O)=O)(O%47)=O)=O)(=O)=O)([O]%40%50)=O)([O]%45[Mo]([O]%37%36)([O]%42%44)(O%38)(=O)=O)([O]=C(O%46)C)=O)([OH2])[OH2])[OH2])([O]%35%41)=O)=O)(=O)=O)=O)([OH2])[OH2])=O)([O]=C(O%43)C)=O)=O)(O[Mo]1%31(O%39)([O]%27[Mo]%30%33%32(O%34)=[O][Na]([O]=%25)([O]=%29)([O]=1)([O]%24%28)[OH2])=O)=O)=O)(=O)=O)(=O)=O)(O%26)(=O)=O)(O%22)=O)(O%21)=O)(=O)=O)(=O)=O)(O%20)=O)=O)(=O)=O)([O]%12%23)=O)([O]%18[Mo]([O]98)([O]%15%17)(O%10)(=O)=O)([O]=C(O%19)C)=O)([OH2])[OH2])[OH2])([O]7%13)=O)=O)(=O)=O)=O)([OH2])[OH2])[OH2])([O]=C(O%16)C)=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: A novel acetated 54-member crown-shaped polyoxomolybdate with unprecedented structural features: Na26[{Na(H2O)2}6({μ3-OH)4MoV20MoVI34O164(μ2-CH3COO)4}]·≈120H2O
• Authors of publication: Yang, Wenbin; Lu, Canzhong; Lin, Xiang; Zhuang, Honghui
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 1623
• a: 17.6814 ± 0.0006 Å
• b: 19.862 ± 0.0007 Å
• c: 23.4663 ± 0.0008 Å
• α: 90.021 ± 0.001°
• β: 102.647 ± 0.001°
• γ: 100.41°
• Cell volume: 7901.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1281
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1969
• Weighted residual factors for all reflections included in the refinement: 0.2434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No