Information card for entry 4511999

Structure parameters

• Formula: C292 H346 Co24 N16 Na2 O76 P6 S24
• Calculated formula: C292 H340 Co24 N16 Na2 O76 P6 S24
• SMILES: [Co]1234([S]5c6c7[O]2[Co]289%10[S](c7cc(c6)C(C)(C)C)c6c7[O]9[Co]9%11%12%13[S](c%14c%15[O]9[Co]9%16%17([S](c%15cc(c%14)C(C)(C)C)c%14c([O]49)c5cc(c%14)C(C)(C)C)[O]1P14=[O][Co]59%14%15[S]%18c%19c%20[O]9[Co]9%21%22%23[S](c%20cc(c%19)C(C)(C)C)c%19c%20[O]%23[Co]%23%24%25([S](c%20cc(c%19)C(C)(C)C)c%19c%20[O]%25[Co]%25%26([O]3C=[O]%26)([S](c3c([O]%15%25)c%18cc(c3)C(C)(C)C)c%20cc(c%19)C(C)(C)C)[O]%17=P3%15[O]59[Na]59%17%18%19%20[O]%134[Na]4%13%25%26%27%28[O]%29%30[Co]%31%32%33%34[S]%35c%36c%37[O]%32[Co]%32%38%39%29[S](c%37cc(c%36)C(C)(C)C)c%29c%36[O]%38[Co]%37%38%40%41[S](c%36cc(c%29)C(C)(C)C)c%29c%36[O]%38[Co]%38%42([S](c%43c([O]%34%42)c%35cc(c%43)C(C)(C)C)c%36cc(c%29)C(C)(C)C)([O]%29[Co]%34%35%36([S]%42c%43c%44[O]%35[Co]%35%45%46([S](c%44cc(c%43)C(C)(C)C)c%43cc(cc%44[S]%47[Co]%48([O]81)([O]1[Co]8([S](c%49c1c%47cc(c%49)C(C)(C)C)c1c([O]%368)c%42cc(c1)C(C)(C)C)([O]2=P([O]%114%31)([O]%33%34)[O]%27%46%48)([O]=C(O%10)N(C)C)[NH](C)C)[O]%45c%43%44)C(C)(C)C)[O]1%25P%30%29=[O]%37[Co]2481[S]1c%10c%11[O]2[Co]2%25%27([S](c%11cc(c%10)C(C)(C)C)c%10cc(cc%11[S]%29[Co]%30%31%33([O]%34[Co]%36%37([S]%42c%43c%44[O]%36[Co]%36%45([S](c%44cc(c%43)C(C)(C)C)c%43c%44[O]%36[Co]%36%46([S](c%47cc(cc%48[S]%49[Co]([O]%233)([O]%24C=O)([O]%22=P%34([O]%2152)[O]%20%45%46)([O]%36c%47%48)[O]%37c2c%49cc(cc%422)C(C)(C)C)C(C)(C)C)c%44cc(c%43)C(C)(C)C)([O]%16%15%17)[O]%19=C[O@]%12%13%32)[O]%30P(=[O]%39)([O]4[Co]23([S](c4cc(cc%29c4[O]%312)C(C)(C)C)c2c([O]83)c1cc(c2)C(C)(C)C)([O]%41=CO%40)[NH](C)C)[O]%18%28%25)([O]=C(O%33)N(C)C)[NH](C)C)[O]%27c%10%11)C(C)(C)C)[O]%149=C[O]%26%35)[O]%38C=O)[O]=CN(C)C)[O]=CN(C)C)c7cc(c6)C(C)(C)C)[NH](C)C.N(C)(C=O)C.N(C)(C=O)C.N(C)(C)C=O.OC.N(C)(C=O)C.N(C)(C=O)C.N(C)(C)C=O.N(C)(C)C=O.OC.N(C)(C=O)C
• Title of publication: Alkali-Metal-Templated Assembly of Two High-Nuclearity Cobalt Clusters Based on Thiacalix[4]arene
• Authors of publication: Su, Kongzhao; Jiang, Feilong; Qian, Jinjie; Pang, Jiandong; AL-Thabaiti, Shaeel A.; Bawaked, Salem M.; Mokhtar, Mohamed; Chen, Qihui; Hong, Maochun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5865
• a: 21.6989 ± 0.0003 Å
• b: 22.0322 ± 0.0005 Å
• c: 23.5087 ± 0.0004 Å
• α: 105.718 ± 0.002°
• β: 103.213 ± 0.001°
• γ: 115.237 ± 0.002°
• Cell volume: 8989.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No