Information card for entry 7701451

Structure parameters

• Formula: C8 H12 Fe10 K3 Na4 O162 P4 W30
• Calculated formula: C8 H12 Fe10 K3 Na4 O162 P4 W30
• SMILES: [Fe]12345[OH][Fe]6789[O]%10[W]%11%12(O[W]%13%14%15(=O)[O]%16%17[W]%18(=[O][Fe]%19%20%21%22[O]=C(C)O[Fe]%23%24([O]=C(C)O[Fe]%25%26([O]=[W]%27%28([O]%29%30[W]%31%32(=O)(O[W]%33(=O)(O%11)([O]2=P2%30[O]%25[W]%11%25(=O)(O[W]%29(O[W]%29%30(=O)(O[W]%34%35%36(=O)O[W](O[W](=O)(O%32)(O%29)(O%33)[O]2%30)(=O)([O]%35=P%10%17[O]%21[W](=O)(O%11)(=[O]%19)(O[W]%16(=O)(O%18)(O%34)O%14)O%36)(O%12)O%15)O%25)(=O)(O%31)O%27)=[O]%26)=[O]4)O%28)(=O)=[O]1)([O]5%23)[O]%22%24)([O]8%20)[O]1[W]24(=O)(=[O]3)O[W]31(=[O][Fe]158%10[O]=[W]%11%12%14(O[W]%15%16%17(=O)[O]%18%19[W]%20%21(O[W]%22%23%24(=O)O[W]%25(O[W]%26%27%28(=O)O[W]%29%30(=O)(O%11)O[W]%11%31(O[W]%32%33%34(=O)[O]%35%11[W]%11(=O)(O[W]%36(=O)(O%26)(O%22)[O]%27=P%22%35[O]%26[Fe]%27%35%37([O]=%32)[O]%32[Fe]%38([O]=C(C)O[Fe]%39%32([O]=[W]%18(=O)(O%20)(O%17)=[O]1)([O]=[W](O%21)(O[W]%26(=O)(O%11)(O%36)=[O]%37)(=O)(O%23)[O]%39=P%19([O]5%12)[O]%24%25)[O]8%38)(OC(C)=[O]%35)([O]%27[Fe]([OH]%10)([O]=%33)([O]%29%22)([O]=2)[O]=%30)[O]43)(O%31)O%34)(=O)O%28)(=O)(O%15)O%14)(=O)O%16)=O)(=[O]6)=O)(=O)(=[O]7)O%13)(=O)=[O]9.[K+].[K+].[K+].[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
• Title of publication: An unprecedented [{Fe5O5(OH)2(OAc)2}2{W2O2(OH)}] cluster sandwiched in the tetravacant tungstophosphate
• Authors of publication: Niu, Jingyang; Yang, Zongfei; Wang, Yaping; Liang, Zhijie; Lu, Jingkun; Ma, Pengtao; Wang, Jingping
• Journal of publication: Dalton Transactions
• Year of publication: 2019
• a: 13.4742 ± 0.0006 Å
• b: 26.3391 ± 0.0011 Å
• c: 31.1489 ± 0.0013 Å
• α: 114.923 ± 0.0006°
• β: 95.257 ± 0.0007°
• γ: 96.9183 ± 0.0007°
• Cell volume: 9826.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0992
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No