Information card for entry 7219707

Structure parameters

• Common name: [Ni18Na6Cl6(C40H44S4O4)6(C2N3HS)6(H2O)6]
• Formula: C258 H294 Cl18 N18 Na6 Ni18 O32 S30
• Calculated formula: C252 H270 Cl6 N18 Na6 Ni18 O30 S30
• SMILES: c12c3cc(C(C)(C)C)cc1[S]1c4c5O[Ni]6789[O]%10c%11c([S]7c5cc(c4)C(C)(C)C)cc(C(C)(C)C)cc%11[S]4c5c7[O]%11[Ni]%12%13([S]3c7cc(c5)C(C)(C)C)[O]2[Na]21[OH2][Ni]1357[O]%14c%15c%16[S]3c3c(O1)c(cc(c3)C(C)(C)C)[S]1c3c%17c(cc(c3)C(C)(C)C)[S]3c%18c%19c(cc(c%18)C(C)(C)C)[S](c%15cc(c%16)C(C)(C)C)[Ni]%15%16%18%14n%14c[n]%20[n]%21c%14[S]%14[Ni]3([O]%19%15)([Cl]5%18)[O]%17[Na]31[OH2][Ni]15%15%17[O]%18c%19c%22[S]5c5c(O1)c(cc(c5)C(C)(C)C)[S]1c5c%23c(cc(c5)C(C)(C)C)[S]5c%24c%25c(cc(c%24)C(C)(C)C)[S](c%19cc(c%22)C(C)(C)C)[Ni]%19%22%24%18n%18c[n]%26[n]%27c%18[S]%18[Ni]5([O]%25%19)([Cl]%15%22)[O]%23[Na]1([OH2]6)n1[n]9c5[n](c1)[Ni]169%18[O]%15c%18c%19cc(C(C)(C)C)cc%18[S]%18c%22c%23c(cc(c%22)C(C)(C)C)[S]%22c%25c%28O[Ni]%29%30%27([O]1c1c([S]%29c%28cc(c%25)C(C)(C)C)cc(cc1[S]9%19)C(C)(C)C)[OH2][Na]1%26[O]9c%19c%25cc(C(C)(C)C)cc%19[S]1c1c%19O[Ni]%26%27%21([O]%21c%28c([S]%26c%19cc(c1)C(C)(C)C)cc(C(C)(C)C)cc%28[S]1c%19c%26[O]%28[Ni]%299([S]%25c%26cc(c%19)C(C)(C)C)[S]%24c9[n]%17[n]3cn9[Ni]1%14%21%28[Cl]%27%29)[OH2][Na]1%20[O]9c3c%14cc(C(C)(C)C)cc3[S]1c1c3O[Ni]%17%19%20%21[n]%24c([n]%25cn%24[Na]%22([OH2]%19)[O]%23[Ni]%15%18([S]5[Ni]4%10%11%25[Cl]8%13)[Cl]6%30)[S]%12[Ni]4568n%10c[n]2[n]7c%10[S]%16[Ni]29([Cl]5%21)[O]4c4c(cc(cc4[S]%142)C(C)(C)C)[S]8c2c([O]%176)c([S]%20c3cc(c1)C(C)(C)C)cc(c2)C(C)(C)C
• Title of publication: Constructing calixarene-supported high nuclearity Co27, Co28and Ni18Na6clusters with triazoles as co-bridges
• Authors of publication: Wang, Shentang; Bi, Yanfeng; Liao, Wuping
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 14
• Pages of publication: 2896
• a: 23.34 ± 0.003 Å
• b: 23.34 ± 0.003 Å
• c: 55.409 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 26140 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1279
• Residual factor for significantly intense reflections: 0.1047
• Weighted residual factors for significantly intense reflections: 0.2798
• Weighted residual factors for all reflections included in the refinement: 0.3015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No