Information card for entry 4131207

Structure parameters

• Common name: {Ni24(TC4A-SO2)6(TDC)12(H2O)6}
• Formula: C312 H300 Ni24 O126 S36
• Calculated formula: C312 H144 Ni24 O126 S36
• SMILES: c12c3cc(cc1S1(=[O][Ni]4567[O]2[Ni]289%10[O]=S3(=O)c3c%11c(cc(c3)C(C)(C)C)S3(=[O][Ni]%12%13%14([O]78[Ni]78%15([O]4c4c1cc(cc4S(=[O]7)(=O)c1c([O]%128)c3cc(c1)C(C)(C)C)C(C)(C)C)[O]1C(c3sc(C4=[O][Ni]78%12%16[O]%17c%18c%19cc(cc%18S(=[O]8)(=O)c8c%18[O]7[Ni]7%20%21%22[O]=S(=O)(c%18cc(c8)C(C)(C)C)c8c%18[O]%21[Ni]%21%23%24([O]%16%20[Ni]%16%20%17([O]=S%19(=O)c%17c(c(cc(c%17)C(C)(C)C)S(=[O]%23)(=O)c%18cc(c8)C(C)(C)C)[O]%21%16)[O]=C(O%12)c8sc(C%12=[O][Ni]%16%17%18%19[O]%21%23[Ni]%25%26%27%28[O]%29c%30c%31cc(cc%30S(=[O]%26)(=O)c%26c%30[O]%25[Ni]%25%32%33%21[O]=S(=O)(c%30cc(c%26)C(C)(C)C)c%21c([O]%17%32)c(S(c%17c%26c(S%31(=[O][Ni]%23%29([O]=C(O%27)c%23sc(C%27=[O][Ni]%29%30%31%32[O]%34%35[Ni]%36%37%38%39[O]%40c%41c%42cc(cc%41S(=[O]%37)(=O)c%37c%41[O]%36[Ni]%36%43%34([O]=S(=O)(c%41cc(c%37)C(C)(C)C)c%34c([O]%30%36)c(S(c%30c%36c(S%42(=[O][Ni]%35%40([O]=C(O%38)c%35sc(C(=[O]%24)O%20)cc%35)([O]%29%36)O%27)=O)cc(c%30)C(C)(C)C)(=[O]%31)=O)cc(c%34)C(C)(C)C)[O]%20C(c%24sc(C%27=[O][Ni]%29%30%31%34[O]%35c%36c%37cc(cc%36S(=[O]%30)(=O)c%30c%36[O]%29[Ni]%29%38%40%41[O]%42c%44c(S%45(c%46c%47c(cc(c%46)C(C)(C)C)S%37(=[O][Ni]%37%46%35([O]%47[Ni]%42([O]=%45)([O]=C(c%35sc(C%42=[O][Ni]%45%47%48%49[O]%50c%51c%52cc(cc%51S(=[O]%47)(=O)c%47c%51[O]%45[Ni]%45%53%54%55[O]%56c%57c(S%58(c%59c%60c(cc(c%59)C(C)(C)C)S%52(=[O][Ni]%52%59%50([O]%60[Ni]%56([O]=%58)([O]=C(c%50sc(C(=[O]5)O2)cc%50)O%52)([O]=C2c5sc(C(=[O]%19)[O]%33[O]%25C(c%19sc(C(=[O]%48)[O]%53[O]%542)cc%19)=[O]%28)cc5)[O]%49%55%59)O%42)=O)=O)cc(cc%57S(=[O]%45)(=O)c%51cc(c%47)C(C)(C)C)C(C)(C)C)C(C)(C)C)cc%35)O%37)([O]=C(c2sc(C(=[O]%32)[O]%43%20)cc2)[O]%40[O]%27%38)[O]%34%41%46)[O]=C(O%31)c2sc(C(=[O]%13)O%10)cc2)=O)=O)cc(cc%44S(=[O]%29)(=O)c%36cc(c%30)C(C)(C)C)C(C)(C)C)C(C)(C)C)cc%24)=[O]%39)C(C)(C)C)cc%23)([O]%16%26)O%12)=O)cc(c%17)C(C)(C)C)(=[O]%18)=O)cc(c%21)C(C)(C)C)C(C)(C)C)cc8)[O]=C(c2sc(C(=[O]%14)[O]%151)cc2)[O]%22[O]47)C(C)(C)C)cc3)=[O]6)[O]9%11)=O)=O)C(C)(C)C
• Title of publication: Ultrafine Pt Nanoclusters Confined in a Calixarene-Based {Ni₂₄} Coordination Cage for High-Efficient Hydrogen Evolution Reaction.
• Authors of publication: Wang, Shentang; Gao, Xiaohui; Hang, Xinxin; Zhu, Xiaofei; Han, Haitao; Liao, Wuping; Chen, Wei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 50
• Pages of publication: 16236 - 16239
• a: 32.5352 ± 0.0011 Å
• b: 32.5352 ± 0.0011 Å
• c: 30.2469 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 27728 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 187
• Hermann-Mauguin space group symbol: P -6 m 2
• Hall space group symbol: P -6 2
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1889
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No