Information card for entry 4300074

Structure parameters

• Formula: C138 Mo96 N12 O328 P11
• Calculated formula: C138 Mo96 N12 O328 P11
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.P123=[O]45[Mo]678(O[Mo]9%10%11(O[Mo]%12%13%14(O[Mo]%155(O8)(O[Mo]58(O%12)(O[Mo]%12%16%17(O[Mo]%18%19(O[Mo]4(O7)(=O)(O%12)O%15)(O[Mo]47(O[Mo](O%13)(O[Mo](O%16)(O4)(O5)(=O)[O]28%17)(=O)(O%10)[O]1%11%14)(O[Mo](O6)(O9)(O%18)(=O)[O]3%197)=O)=O)=O)=O)=O)=O)=O)=O.P123=[O]4[Mo]567(O[Mo]89(O[Mo]%10%11(O[Mo]%12(O9)(O[Mo]9%13%14(O[Mo]4(O8)(O5)(=O)O[Mo]458([O]%15P%16(O1)=[O]1[Mo]%17%18%19(O[Mo]%20%21([O]2[Mo](O%11)(O%20)(O7)(=O)O[Mo]21(O%18)(O[Mo]17%11(O[Mo]%18%20([O]%22=P%23%24OP%25%26=[O]%27[Mo]%28%29(O%20)(O[Mo]%20%30%27(O[Mo]%22(O5)(O%18)(=O)O[Mo]5%18%22([O]%24[Mo]%24(O[Mo]%27([O]%16[Mo](O8)(O%14)(O5)(O%27)=O)(O%19)(O[Mo]([O]39)(O%12)(O%13)(O%21)=O)=O)(O%18)(O[Mo]([O]1%23)(O%17)(O7)(O[Mo]135([O]%25[Mo](O%29)(O%11)(O1)(=O)O[Mo]1(O3)(O[Mo](O%28)(O[Mo]3(O[Mo]7([O]%26[Mo](O%24)(O7)(O5)(=O)O3)(O%22)(O%30)=O)(O1)=O)(O%20)=O)=O)=O)=O)=O)=O)=O)=O)(O[Mo]%15(O6)(O4)(=O)O2)=O)=O)=O)(O%10)=O)=O)=O)=O)=O)=O)=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.P123=[O]45[Mo]678(O[Mo]9%10%11(O[Mo]%12%13%14(O[Mo]%155(O7)(O[Mo]57(O%12)(O[Mo]%12%16%17(O[Mo]4(O8)(O[Mo]48(O[Mo]%18%19(O[Mo](O%13)(O[Mo](O%12)(O%18)(O5)(=O)[O]27%17)(=O)(O%10)[O]1%11%14)(O[Mo](O6)(O9)(O4)(=O)[O]38%19)=O)(O%16)=O)(=O)O%15)=O)=O)=O)=O)=O)=O.P123=[O]4[Mo]567(O[Mo]89(O[Mo]%10%11(O[Mo]%12(O9)(O[Mo]9%13%14(O[Mo]4(O8)(O5)(=O)O[Mo]458([O]%15P%16(=[O]%17[Mo]%18%19%20(O[Mo]%21%22([O]1[Mo](O%11)(O%21)(O7)(=O)O[Mo]1%17(O%19)(O[Mo]7%11%17([O]%19=P%21%23[O]%24[Mo]%25(O[Mo]%15(O6)(O4)(=O)O1)(O[Mo]1%24(O5)(O[Mo]456([O]%15=P%24([O]%26[Mo]%27%28%29(O[Mo]%19(O%18)(O7)(O[Mo]7%18%19([O]%23[Mo](O[Mo]%23(O8)([O]%16[Mo](O%23)(O7)(O%20)(O[Mo]([O]39)(O%12)(O%13)(O%22)=O)=O)(O%14)=O)(O%18)(O1)(O[Mo]13([O]%24[Mo](O%29)(O%19)(O1)(=O)O[Mo]1(O[Mo]7(O[Mo]%15(O%25)(O4)(O[Mo]%26(O%17)(O%27)(=O)O[Mo](O%28)(O7)(=O)O1)=O)(O5)=O)(O3)=O)(O6)=O)=O)=O)=O)=O)O%21)=O)=O)(O%11)=O)=O)=O)(O%10)=O)=O)O2)=O)=O)=O)=O)=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.P123=[O]45[Mo]678(O[Mo]9%10%11(O[Mo]%12%13%14(O[Mo]%155(O7)(O[Mo]57(O%12)(O[Mo]%12%16%17(O[Mo]4(O8)(O[Mo]48(O[Mo]%18%19(O[Mo](O%13)(O[Mo](O%12)(O%18)(O5)(=O)[O]27%17)(=O)(O%10)[O]1%11%14)(O[Mo](O6)(O9)(O4)(=O)[O]38%19)=O)(O%16)=O)(=O)O%15)=O)=O)=O)=O)=O)=O
• Title of publication: Polyoxometalate-Diphosphate Complexes. 5.1 Cigar-Shaped 30-Molybdobispyrophosphate: Structure of (N(C4H9)4)2H9[{(P2O7)Mo15O45}2][PMo12O40]
• Authors of publication: Ulrich Kortz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 623 - 624
• a: 41.691 ± 0.0004 Å
• b: 41.691 ± 0.0004 Å
• c: 41.691 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 72464.8 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.2415
• Weighted residual factors for all reflections included in the refinement: 0.2485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No