Information card for entry 4119253

Structure parameters

• Formula: C34 H472 Cl K23 N17 Na3 Ni2 O480 Se8 W91
• Calculated formula: C18.5 Cl K14 N11.5 Na1.5 Ni2 O352.2 Se8 W91
• SMILES: [W]12345=[O][Ni]67([O]=[W]89(O4)([O]=[Se]4O[W]%10%11%12%13([O]8[W]8(O5)(=O)([O]%11[W]5%11%14([O]%13[W]%13%15%16([O]%12[W]%12(=O)([O]9%10)(O[W]9(=[O][Ni]%10(Cl)([O]=[W]%17%18%19([O]%20[W]%21%22%23%24([O]%25[W](=[O]6)(O[W]6%26(=[O]7)(O[W]7%27(O[W]%28%29%30([O]%31[W]%32%33%34(O[W]%35%36(O[W]%37%38(O[W]%39%40%41(O[W]%42%43(=O)O[W]%44%45(=O)O[W]%46%47(=O)(O%42)O[W]%42%48%49(O[W]%50(O[W]%31(O%38)([O]7%30)(O6)O[W]6(O%27)(O%26)(O[W]7%26(O%45)(=O)O[W](O%50)(O%44)(=O)(O%42)[O]%26=[Se]([O]%47%49[W](O%37)(O%46)(=O)(O%40)O%48)[O]%41[W](O%43)(=O)(O7)(O%39)O6)=O)(O[W]6(O%33)(O[W]7%26%27(O[W]%30%31(O[W]%33%37(O%36)(O[W]%36%38(O[W]%39%40%41(O[W](O%32)(O[W]([O]%28%34)(=O)(=O)(O%29)O2)(O3)(=O)O[W]2(=O)(O%40)(O[W]3(O[W]([O]%30%33=[Se]([O]%36%41)[O]%262)(O%37)(O%31)(O[W](O%39)(O3)(=O)O%38)=O)(=O)O7)O%27)=O)(=O)O%35)=O)(=O)O6)=O)(=O)=O)(=O)=O)=O)=O)(=O)=O)(=O)=O)O1)(=O)=O)(=O)=O)O[W]1%25(=O)(=O)O[W]23(=O)(O[W]67([O]%211)(O[W]1%21(O[W]%25%26%27(O[W]%28%29%30(O[W]%31%32(O[W]%33%34(O2)(=O)O[W]2%35(O3)(O[W]3(=O)(O%31)(O%28)O[W]%28%31([O]23=[Se]([O]%34[W](O%33)(=O)(O%25)(O%32)O1)[O]%27%30[W](=O)(O%29)(O%26)(O%28)O[W](O6)(O[W]12(O[W]36%25([O]%26[W]%27%28(O[W]%29(O%21)(O[W]%20([O]%227)(O1)(O[W]1(O%17)(=[O]%10)(=O)O[W]7%10%17(O[W]%20%21(O[W](O7)(O%27)(O%29)(=O)[O]%10=[Se]%26[O]7%10[W]%22(O2)(O[W]7(O1)(O%17)(=O)O[W]%10(O%20)(O%22)(O[W](O%28)(O3)(=O)O%21)=O)(O%25)=O)=O)=O)=O)(=O)=O)(=O)O6)=O)(=O)=O)(O%31)(=O)=O)(O%35)=O)=O)=O)=O)=O)(=O)=O)=O)=O)([O]%19%24)([O]=[Se](O%18)[O]%23)=O)=O)=O)([O]=%12)[OH2])(O%15)(O[W]123([O]67[W]%10%12(O[W]%15%17(O[W]%18%19%20(O[W]%21%22%23(O[W](O[W]%24(O[W]%25%26%27(O[W]%28%29%30(=O)O[W]%31%32(=O)O[W]%33(=O)(O[W]%34%35%36(O[W]%37([O]%38[W]%39(O%37)(=O)(O%32)O[W](O[W](O%39)(O%29)(=O)(O%25)[O]%27%30=[Se]%38[O]%35[W](O%33)(O%24)(O%36)(=O)O%26)(O%14)(=O)(=O)O[W]%14(O%16)(O[W]%16(O%21)(=O)(O[W](O%22)(=O)([O]%23%16=[Se]7[O]%19[W](O%20)(O3)(O9)(O%17)=O)(O%12)O%15)O[W]6(O%14)(=O)(O1)O%10)(=O)=O)(O[W](O8)(O%11)(=O)(=O)O%34)(O%31)=O)=O)O%28)=O)(O5)(=O)=O)(=O)(=O)(O%13)O%18)=O)=O)=O)(O2)=O)=O)=O)O4)=O)=O)=O)=O)=O)([OH2])[OH2].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[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.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C
• Title of publication: One-Pot versus Sequential Reactions in the Self-Assembly of Gigantic Nanoscale Polyoxotungstates
• Authors of publication: Jing Gao; Jun Yan; Sebastian Beeg; De-Liang Long; Leroy Cronin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 1796 - 1805
• a: 23.7964 ± 0.0013 Å
• b: 27.8126 ± 0.0016 Å
• c: 41.466 ± 0.002 Å
• α: 108.952 ± 0.003°
• β: 104.631 ± 0.003°
• γ: 101.886 ± 0.003°
• Cell volume: 23838 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1193
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No