Information card for entry 4317472

Structure parameters

• Formula: C10 H243 Mo46 N0 Na27 O263
• Calculated formula: C8 Mo46 Na15 O248.2
• SMILES: [Mo]1234(O[Mo]56(O2)(O[Mo]27([O]8[Mo]9(O[Mo]%10%11(O[Mo]%12%13%14([O]%15[Mo]%16%17([O]%18[Mo]%19(O[Mo]%20%21([O]%22[Mo]%23%24([O]%25%26[Mo]%27%28([O]%29[Mo]%30%31(O[Mo]%32%33(O[Mo]%34%35([O]%36[Mo]%37([O]%38[Mo]%39%40%41(O[Mo]%42%43%44([O]%45[Mo]%46%47([O]%48[Mo]%49([O]%50[Mo]%51%52%53([O]%54[Mo]%55%56([O]%57%58[Mo]%59%60%61([O]1[Mo]%57(O%55)(O[Mo]1%55%58([O]%57%60[Mo]([O]3%59)(O4)(=O)(=O)O[Mo]%57(O%61)([O]%55[Mo]%54([O]%561)([O]%52[Mo]1%50([O]%49[Mo]3%48(O1)([O]%47[Mo]1%45([O]3[Mo]3([O]%421)([O]%43[Mo]([O]%39%44)(O3)([O]%40[Mo]1%38([O]%37[Mo]%36(O1)([O]%32%35)(O%33)=O)([O]=C(O%41)C)=O)(=O)=O)(=O)=O)(=O)=O)=O)(=O)[O]=C(O%53)C)(=O)=O)(=O)=O)=O)(=O)=O)=O)(O%51)=O)=O)(O%46)(=O)=O)(=O)=O)=O)=O)(O%34)(=O)=O)(=O)=O)(=O)O%30)(O[Mo]%25(O%23)(O[Mo]1%26([O]3%27[Mo]%29(O%31)(=O)(=O)O[Mo]3(O%28)(O[Mo]%22([O]%241)(O[Mo]1([O]%19[Mo]3%18(O1)([O]%17[Mo]1%15([O]3[Mo]3([O]%121)([O]%13[Mo]([O]%10%14)(O3)(O[Mo]1([O]9[Mo]8(O1)([O]57)(O6)=O)([O]=C(O%11)C)=O)(=O)=O)(=O)=O)(=O)=O)=O)(=O)[O]=C(O%21)C)(=O)=O)(=O)=O)=O)(=O)=O)=O)=O)(O%20)=O)=O)(O%16)(=O)=O)(=O)=O)=O)=O)(O2)(=O)=O)(=O)=O)=O)=O.[Na+].[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.[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
• Title of publication: Novel Acetate Polyoxomolybdate "Host" Accommodating a Zigzag-Chainlike "Guest" of Five Edge-Shared Sodium Cations: Na21{[Na5(H2O)14]@[Mo46O134(OH)10(μ-CH3COO)4]}.CH3COONa.~95H2O
• Authors of publication: Wenbin Yang; Canzhong Lu; Xiang Lin; Honghui Zhuang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 452 - 454
• a: 16.4065 ± 0.0003 Å
• b: 17.4236 ± 0.0002 Å
• c: 20.8247 ± 0.0003 Å
• α: 87.57°
• β: 67.981 ± 0.001°
• γ: 80.697 ± 0.001°
• Cell volume: 5445.08 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1333
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1978
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No