Information card for entry 4121558

Structure parameters

• Formula: Co16 H116 Na32 O216 P4 Si4 W36
• Calculated formula: Co16 Na18 O216 P4 Si4 W36
• SMILES: [W]1234([O]56[W]78(O2)([O]2[Co]9%105([O]5[Co]%11%12%13%14[O]%15%16=P%17%18[O]9[Na]9%19%20([OH2][Na]([OH2]9)([OH2]%19)[OH2])[O]9[Na]%19%21%22([O]%17[Co]%17%23%24%25[O]%26%27[Si]%28%29[O]%30%31[W]%32%33%34(O[W]%35%27(O[W]%27%36(O[W]%37%38%39([O]%28%27[W]%27(O%36)(O[W]%28%36([O]%40%29[W]%29(O[W]%30(O%32)([O]%30[Co]%32%41%31([O]%31[Co]%42%43%16([O]%16%44[Co]%45%46%47%15[O]%15[Co]%48%49%50%51[O]%52%53[W]%54%55(O[W]%56%57%58(O[W]%59%60(O[W]%61%62%63([O]%64%59[Si]%59%53[O]%53%56[W]%56%65(O[W]%66%67([O]%68%59[W]%59(O[W]%52(O%54)([O]%50[Na]%50%52%54([O]%69[Na]%70%71%72([O]%49=P%49%73[O]%11%45[Co]%11%45%74%16[O]%16[Co]%75%76%77%78[O]%79%80[W]%81%82(O[W]%83%84%85(O[W]%86%87(O[W]%88%89%90([O]%91%86[Si]%86%80[O]%80%83[W]%83%92(O[W]%93%94([O]%95%86[W](O[W]%79(O%81)([O]%77[Na]%77%79%81([O]%86[Na]%96%97%98([O]%76=P%76%44[O]([Co]%53([O]%46%51)([O]=%56)([O]%58%98)[O]%47[Co]%15%68([O]%18[Na]%15%1829[OH2][Na]([OH2]%15)([OH2]%18)[OH2])([O]=%59)[O]%22%67)[Na]29%86([OH2][Na]([OH2]2)([OH2]9)[OH2])[O]%36[Co]%40%31([O]%77%76)([O]%25%43)[O]=%29)[OH2][Na]([OH2]%96)([OH2]%97)[OH2])[OH2][Na]([OH2]%79)([OH2]%81)[OH2])(=O)O%89)(O%93)(=[O][Co]29%16%95[O]%15P%16(=[O]%32[Na]%18%22%25([OH2][Na]([OH2]%18)([OH2]%22)[OH2])[O]([Na]%18%22([O]%16[Co]%16%29%31([O]%32%36[Si]%406[O]6%43[W]%44%46(O[W]%47%43(O[W]%436(O%46)(O[W]6%46([O]%51%40[W](O7)(O6)(=[O][Co]5%51([O]%50%73)([O]%14%31)[O]%46[Na]56%69([O]%49[Co]%80([O]%45%78)([O]=%83)([O]%72%85)[O]%742)[OH2][Na]([OH2]5)([OH2]6)[OH2])(=O)O%47)(O[W]%32(O[W]%36(O1)(O%44)([O]%25%29)=O)(=[O]%16)(=O)O%43)=O)=O)(O8)=O)(O4)=O)[O]%10%13)([OH2][Na]([OH2]%18)([OH2]%22)[OH2])[O]%949)[Na]12%30%15[OH2][Na]([OH2]1)([OH2]2)[OH2])[O]%12%42%11)(=O)O%90)(O[W]%91(O%87)(O%92)(=O)O%88)=O)(O%84)=O)=O)(O%82)=O)=O)(=[O]%75)=O)[OH2][Na]([OH2]%70)([OH2]%71)[OH2])[OH2][Na]([OH2]%52)([OH2]%54)[OH2])(=O)O%62)(O%66)(=O)O%63)(O[W]%64(O%60)(O%65)(=O)O%61)=O)(O%57)=O)=O)(O%55)=O)=O)(=[O]%48)=O)[O]%17%41)[O]=%33)(=O)O%38)(O%28)(=O)O%39)(O[W]%26(O%35)(=[O]%23)(=O)O%27)=O)(=O)O%37)=O)(O%34)=O)([O]%20%24)=O)=O)[OH2][Na]([OH2]%19)([OH2]%21)[OH2])[O]=3)=O)=O
• Title of publication: Polyoxometalate-based cobalt-phosphate molecular catalysts for visible light-driven water oxidation.
• Authors of publication: Han, Xin-Bao; Zhang, Zhi-Ming; Zhang, Teng; Li, Yang-Guang; Lin, Wenbin; You, Wansheng; Su, Zhong-Min; Wang, En-Bo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 14
• Pages of publication: 5359 - 5366
• a: 23.95 ± 0.003 Å
• b: 23.95 ± 0.003 Å
• c: 23.95 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13738 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No