Information card for entry 7224071

Structure parameters

• Common name: {Co16 Cl4 (HCO2)4 (H2O)4 [C40H44S4O4]4 [C13H7NO4]4}
• Formula: C216 H216 Cl4 Co16 N4 O44 S16
• Calculated formula: C216 H204 Cl4 Co16 N4 O44 S16
• SMILES: c12c3cc(cc1[S]1[Co]456([O]2[Co]278[O]9c%10c([S]%11c%12c%13[O]%14[Co]%15%16([O]4c4c([S]%15c%13cc(c%12)C(C)(C)C)cc(cc14)C(C)(C)C)([Cl]5)[O]=CO[Co]9%11%14[O]=C(c1cc4cc(c1)c1c[n](ccc1)[Co]159%11[O]%12c%13c%14[S]%15c%17c%18[O]%19[Co]%20%21%22[O]%23c%24c([S]%25c%26c([O]1[Co]%23%25([O]=C(c1cc(cc(c1)c1c[n]%16ccc1)C1=[O][Co]%16%23%25[O]%27c%28c%29cc(cc%28[S]%28c%30c%31[O]%32[Co]%27%28([Cl][Co]%27%28%33%32[n]%32cc(c%34cc(cc(c%34)C(=[O]7)O6)C6=[O][Co]7%34%35[O]%36c%37c%38[S]%34c%34c%39[O]7[Co]7%40([O]%41c%42c([S]%43c%44c%45[O]%46[Co]%36(O6)([O]=C4O[Co]%41%43%46([Cl]%40)[OH2])[S](c%37cc(c%38)C(C)(C)C)c%45cc(c%44)C(C)(C)C)cc(cc%42[S]7c%39cc(c%34)C(C)(C)C)C(C)(C)C)([O]=CO%35)[n]4cc(c6cc(cc(c6)C(=[O][Co]%12%15%19([Cl]9)[OH2])O%22)C(=[O]%25)O[Co]67([O]%27c9c([S]%28c%31cc(c%30)C(C)(C)C)cc(cc9[S]7c7c([O]%166)c([S]%23%29)cc(c7)C(C)(C)C)C(C)(C)C)[O]=CO%33)ccc4)ccc%32)(O1)[OH2])C(C)(C)C)O%21)[O]=CO%11)c([S]5c%13cc(c%14)C(C)(C)C)cc(c%26)C(C)(C)C)cc(cc%24[S]%20c%18cc(c%17)C(C)(C)C)C(C)(C)C)O8)cc(cc%10[S]32)C(C)(C)C)[OH2])C(C)(C)C
• Title of publication: pH-dependent formation of different coordination cages based on Co4-TC4A secondary building units and bridging ligands
• Authors of publication: Hang, Xinxin; Wang, Shentang; Zhu, Xiaofei; Han, Haitao; Liao, Wuping
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 4938
• a: 42.516 ± 0.002 Å
• b: 28.4143 ± 0.0014 Å
• c: 33.6347 ± 0.0017 Å
• α: 90°
• β: 111.972 ± 0.002°
• γ: 90°
• Cell volume: 37682 ± 3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No