Information card for entry 7108020

Structure parameters

• Formula: C186 H272.5 Cl2 N15.5 Na2 Ni12 O49 S12 Tb2
• Calculated formula: C183 H226 Cl2 N14 Na2 Ni12 O49 S12 Tb2
• SMILES: [Tb]123456789[O]%10%11[Ni]%12%13%14%15[Cl]%16[Ni]%17%18%19([S]%20c%21c%22[O]%17[Ni]%17%23%24%25[S](c%22cc(c%21)C(C)(C)C)c%21c%22[O]%17[Ni]%17%26%27%28[S](c%22cc(c%21)C(C)(C)C)c%21c%22[O]%17[Ni]%17%29([S](c%22cc(c%21)C(C)(C)C)c%21c([O]%18%17)c%20cc(c%21)C(C)(C)C)([O]%26=C%17[O]4%23[Tb]4%18%20%21([O]%223[Ni]3%23([S]%26c%30c%31[O]3[Ni]3%32%33%34[Cl]%35[Ni]%36%37%38([S]%39c%40c([O]%13%36)c([S]%12c%12c%13[O]%14[Ni]%14%36%41([S](c%13cc(c%12)C(C)(C)C)c%12c%13[O]%14[Ni]%14%42([S](c%13cc(c%12)C(C)(C)C)c%12c([O]%37%14)c%39cc(c%12)C(C)(C)C)([O]%36=C%11[O]1%38[Na]1%35([O]2%33C%22=[O]2[Ni]%11%12%13([S](c%14c([O]%32%12)c([S]3c%31cc(c%30)C(C)(C)C)cc(c%14)C(C)(C)C)c3c%12[O]%13[Ni]%132([S](c%12cc(c3)C(C)(C)C)c2c([O]%23%13)c%26cc(c2)C(C)(C)C)([O]=C(O%11)C)[O]4C(=[O]%18)C)[N]1(C)C)[N]%42(C)C)[O]=C(O%41)C)[N](C)([Na]%10%16([O]5%19%17)[N]%29(C)C)C)cc(c%40)C(C)(C)C)[O]7%34)([O]%24%21)[O]8%25)([O]=C([O]%27%20)C)[O]=C(O6)C)[O]=C(O%28)C)[O]9%15.[O-]C(=O)C.O=C(N(C)C)C.O=C(N(C)C)C.O=C(N(C)C)C.O=C(N(C)C)C.O=C(N(C)C)C.O=C(C)N(C)C.O=C(N(C)C)C.O=C(C)N(C)C.[O-]C(=O)C.N#CC.N#CC.CO
• Title of publication: Heterometallic thiacalix[4]arene-supported Na2NiII12LnIII2 clusters with vertex-fused tricubane cores (Ln = Dy and Tb)
• Authors of publication: Kecai Xiong; Xinyi Wang; Feilong Jiang; Yanli Gai; Wentao Xu; Kongzhao Su; Xingjun Li; Daqiang Yuan; Maochun Hong
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7456
• a: 21.608 ± 0.005 Å
• b: 30.507 ± 0.007 Å
• c: 36.11 ± 0.009 Å
• α: 90°
• β: 99.87 ± 0.005°
• γ: 90°
• Cell volume: 23451 ± 10 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.2446
• Weighted residual factors for all reflections included in the refinement: 0.2568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No