Information card for entry 4319745

Structure parameters

• Formula: As8 H278 Na40 O420 Sm6 W80
• Calculated formula: As8 Na15.6 O416.5 Sm6 W80
• SMILES: [W]12345O[W]678([O]9%10[As]%11[O]%12%13[W]%14(O1)(=O)(O8)O[W]1%12(=O)(=O)O[W]8%13(=O)(O[W]%12%10(=O)(O[W]%109(=O)(O6)O[W]69([O]%13%11[W](=O)(=O)(O1)(O6)O[W]%13(=O)(O%12)(O8)O9)(=O)O[W]168(O[W]9%11%12([O]%13%15[As]%16[O]%17%18[W]%19%20%21(O[W]%22%23%24%25O[W]%26%27%28([O]%29%30[As]%31[O]%32%33[W]%34(O%22)(=O)(O%28)O[W]%22%32(=O)(=O)O[W]%28%33(=O)(O[W]%32%30(=O)(O[W]%30%29(O[W]%29%33(O[W]%35%36%37([O]%38%39[As]%40[O]%41%42[W]%43%44(O3)(=O)O[W]%38(O2)(=O)(O%35)O[W]2%39(=O)(O%36)O[W]3%42(=O)(O%44)O[W]%35%41(=O)(O%43)O[W]%36%38([O]%39%40[W](O%29)(=O)(O%37)(O%36)O[W]%39(=O)(O2)(O3)O%38)(=O)=[O][Sm]([O]=5)([O]=%33)(O[Sm]23([OH2])([O]=[W]5%17(=O)(O%20)O[W]%17%18(=O)(O[W]%15(=O)(O%11)(O[W]%13(O%23)(=O)(O9)O%19)O[W]9%11([O]%13%16[W](=[O]2)(=[O][Sm]2%15%16%18([OH2])([O]=[W]%19%20%23([O]%29%33[As]%36[O]%37%38[W]%39%40%41(O[W]%42%43%44(O[W]%45%46([O]%47%36[W](=[O]2)(=[O]3)(O%23)(O%45)O[W]2%47(=O)(O[W]3%38(=O)(O%40)O[W]%23%37(O[W]%36%37(O[W]%38%40%45([O]%47%48[As]%49[O]%50%51[W]%52(O%36)(=O)(O%45)O[W]%36%50(=O)(=O)O[W]%45%51(=O)(O[W]%50%48(=O)(O[W]%48%47(O[W]%47%51%53(O[W]%54%55%56([O]%57%58[As]%59[O]%60%61[W]%62%63%64(O[W]%65%66(O[W]%67%68%69([O]%70%71[As]%72[O]%73%74[W]%75(O%65)(=O)(O%69)O[W]%65%73(=O)(=O)O[W]%69%74(=O)(O[W]%73%71(=O)(O[W]%70(=O)(O%67)(O[W]%67(=O)(O[W]%70([O]%72[W](=O)(O%73)(O%69)(O%70)O%67)(=O)(=O)O%65)O%43)O%42)O%68)O%75)=O)(O[W]%57(=O)(O%54)(O[W]%42%58(=O)(O%55)O[W]%43%61(=O)(O%64)O[W]%54%60(=O)(O%63)O[W]%55%57([O]%58%59[W](O%47)(=O)(O%56)(O%55)O[W]%58(=O)(O%42)(O%43)O%57)(=O)=[O][Sm]([O]=%66)([O]=%53)(O%15)([OH2])([O]=%54)([OH2])[OH2])O%62)=[O][Sm]([O]=%51)([OH2])([OH2])([OH2])([OH2])([OH2])([O]=%37)[O]=%44)=O)=O)O[W]%15%37([O]%42%49[W](=O)(=O)(O%36)(O%15)O[W]%42(=O)(O%50)(O%45)O%37)(=O)O%48)(=O)O%38)O%40)O%52)=O)(O[W]%29(=O)(O%23)(O%19)O[W]%33(=O)(O3)(O%20)O2)=[O]%16)(=O)O%39)O%46)(=O)O%41)=[O]%18)=O)=O)[OH2])(O5)(O[W]%13(O1)(=O)(O%12)O%11)O9)(=O)O%17)O%21)([OH2])([O]=%25)[O]=8)([OH2])([O]=%35)([OH2])[OH2])=O)(O[W]12([O]3%31[W](=O)(=O)(O%22)(O1)O[W]3(=O)(O%32)(O%28)O2)(=O)O%30)=[O][Sm]([O]=4)([OH2])([OH2])([OH2])([OH2])([OH2])([O]=%24)[O]=6)(=O)O%26)O%27)O%34)=O)=O)=O)O%10)O7)O%14)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[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.O.O.O.O.O.O.O.O.O.O.[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
• Title of publication: Large Cluster Formation through Multiple Substitution with Lanthanide Cations (La, Ce, Nd, Sm, Eu, and Gd) of the Polyoxoanion [(B-α-AsO3W9O30)4(WO2)4]28-. Synthesis and Structural Characterization
• Authors of publication: Knut Wassermann; Michael T. Pope
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2763 - 2768
• a: 20.6818 ± 0.0002 Å
• b: 22.2615 ± 0.0003 Å
• c: 25.1353 ± 0.0003 Å
• α: 99.32°
• β: 96.591 ± 0.001°
• γ: 109.036 ± 0.001°
• Cell volume: 10619.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1428
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No