Information card for entry 7123435

Structure parameters

• Formula: C36 H280 Mn20 Na15 O416 P20 Rb29 W72
• Calculated formula: C36 H72 Mn20 Na10.75 O390.25 P20 Rb21.25 W72
• SMILES: C1CCCCCP23=[O][Mn]456([O]78P9%10[O]%11%12[W]%13%14%15(=O)O[W]%16%17%11(=O)O[W]%11%12(=O)(O%13)O[W]%12%13%18([O]=9[W]9(O%11)(O%13)(=O)O[W]%11%13(O%17)([O]%17%10[Mn]([O]=[W]%17(O%16)(O%11)(=O)O[W]7(O%15)(=O)(O[W]8(O%14)(=O)(O%12)=[O]5)=[O]4)([O]=%13)(O6)(O2)OP([O-])(CCCCCCP24=[O][Mn]567([O]8%10P%11%12[O]%13%14[W]%15%16%17(=O)O[W]%19%20%13(=O)O[W]%13%14(=O)(O%15)O[W]%14%10(O[W]8(O%17)(=O)(O[W]8%10(O%16)([O]=%11[W]%11(O%20)(O[W]%15%16%17(O%19)[O]%19%12[Mn]([O]=[W]%19(O%13)(O%14)(=O)O%15)([O]=%17)(O7)(O2)[O]=[W]27%12%13O[W]%14%15%17(=O)O[W]%19%20%21(=O)O[W]%22%23(=O)(O%14)O[W]%14%24%25([O]%26%27[Mn]%28%29([O]=[W]%27(O%19)(=O)(O[W]%19%27(O%20)([O]%20=P%26([O]%17%21%23)[O]%172[Mn]2([O]=[W]%21%23%26%30O[W]%31%32%33(=O)O[W]%34%35%36(=O)O[W]%37%38(=O)(O%31)O[W]%31%39%40([O]%41=P%42([O]%33%36%38)[O]%33%21[Mn]%21%36([O]=[W]%33(O%35)(O[W]%33(O%34)(O[W]%34(O%37)([O]%42[Mn]([O]=%34)([O]=%33)(O%21)([OH2])[O]=P(CCCCCCP([O-])(O[Mn]%21%33%34%35[O]%37%38P%42%43[O]%44%45[W]%46%47%48(=O)O[W]%49%50%45(=O)O[W]%45%44(=O)(O%46)O[W]%44%38(O[W]%38%46(O%45)([O]=%42[W]%42(O%49)(=O)(O%38)O[W]%38%45(O%50)([O]%49%43[Mn]([O]=[W]%49(O%48)(O[W]%37(O%47)(O%44)(=O)=[O]%21)(=O)O%38)([O]=%45)(O%34)([OH2])[O]=P1(O%35)O[Mn]([O]=%42)([O]=%46)([O]=%10)([O]=%11)O4)=O)=O)(=O)=[O]%33)=O)(O%36)O[Mn]([O]=%18)([O]=9)(O3)([O]=[W]%41(O%32)(O%26)(=O)O%39)[O]=%40)(O%31)=O)=O)(=O)O%23)([O]=%30)[O]=[W]1349O[W]%10%11%18(=O)O[W]%21%23%26(=O)O[W]%30%31(=O)(O%10)O[W]%10%32([O]%331[Mn]1([O]=%16)([O]=9)([O]=%32)O[Mn]9%16%32([O]%34=P%33([O]%18%26%31)[O]%18[W]%26(O%11)(O[W]%18(O%23)(O[W]%34(O%21)(O[W](O%30)(O%10)(=O)=[O]9)(=O)=[O]%16)(=O)=[O][Mn]9%10%11([O]=[W]%16%18%21(O[W]%23%30%31(=O)O[W]%33%34%35(=O)O[W]%36%37%38(=O)[O]%23[O]%36[W]%23([O]%16=P%16([O]%31%35%38)[O]%31%35[Mn]%36%38%39%40[O]=[W]%35(O%34)(=O)(O[W]%31(O%30)(=O)(O%18)=[O]%36)O[W]%18%30(O%33)([O]%31%16[Mn]([O]=%30)([O]=[W]%31(O%37)(O%23)(=O)O%18)(O%38)([OH2])[O]=P(CCCCCCP%16%18=[O][Mn]%23%30%31([O]%33%34P%35%36[O]%37%38[W]%41%42%43(=O)O[W]%44%45%37(=O)O[W]%37%38(=O)(O%41)O[W]%38%41%46([O]%47%35[Mn]([O]=[W]%47(O%45)(O[W]%34(O%44)(O[W]%33(O%42)(O[W]%33%34(O%43)(O[W](O%37)(O%38)(=O)([O]=%36%33)=[O][Mn]([O]=%34)(O%18)([O]=%27)([O]=[W]%20(O%15)(O%19)(=O)O7)[O]=P(CCCCCCP(=O)(O%40)[O-])(O%29)O2)=O)(=O)=[O]%30)(=O)=[O]%23)(=O)O%41)([O]=%46)(O%31)([OH2])O%16)=O)OP(=O)(CCCCCCP(=[O]1)(O%32)O%11)[O-])(O%39)O%10)=O)(O%21)(=O)=[O]9)=O)[O]=%26)(=O)O3)[OH2])(O4)=O)=O)([O]=%13)([O]=[W]%17(O%22)(O%12)(=O)O%14)O%28)=O)O%24)([O]=%25)[OH2])=O)(=O)O8)=O)=[O]6)(=O)=[O]5)[OH2])=O)=O)=O)[OH2].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].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: Chain length effect in the functionalization of polyoxometalates with α,ω-alkyldiphosphonates
• Authors of publication: Liu, Zhiwei; Wang, Wei; Tang, Jinkui; Li, Weiqi; Yin, Weiye; Fang, Xikui
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 26.7196 ± 0.0014 Å
• b: 33.0481 ± 0.0017 Å
• c: 35.0313 ± 0.0019 Å
• α: 63.5248 ± 0.0015°
• β: 70.9142 ± 0.0015°
• γ: 85.3875 ± 0.0015°
• Cell volume: 26089 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2514
• Residual factor for significantly intense reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.211
• Weighted residual factors for all reflections included in the refinement: 0.2832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No