Crystallography Open Database

Information card for entry 7112538

Preview

Coordinates	7112538.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	(Co24(OH)6(C40H44S4O12)6(C9H3O6)8)
Formula	C312 H294 Co24 O126 S24
Calculated formula	C312 H294 Co24 O126 S24
SMILES	c12c3cc(cc1S1(c4c5[O]6[Co]789([O]2[Co]2%10%11%12[O]=S3(=O)c3c%13c(cc(c3)C(C)(C)C)S3(c%14c%15[O]%16[Co]%17%186([O]=S(=O)(c5cc(c4)C(C)(C)C)c%15cc(c%14)C(C)(C)C)[OH]8%10[Co]4%16([O]%11%13)([O]=3)[O]=C(c3cc5C6=[O][Co]8%10%11%13[OH]%14%15[Co]%16%19%20%21[O]%22c%23c%24S(=[O]%16)(=O)c%16c%25[O]%20[Co]%20%26%14([O]8c8c(S(c%14c%27[O]%10[Co]%10%15%22([O]=C(c%15cc%22C%28=[O][Co]%29%30%31%32[O]%33c%34c%35cc(cc%34S%34(c%36c%37[O]%38[Co]%39%40%33([O]=%34)[O]=C(c%33cc%34C%41=[O][Co]%42%43%44%45[O]%46c%47c%48S(c%49c%50[O]%42[Co]%42%51%52([O]%53c%54c(cc(C(C)(C)C)cc%54S%54(c%55c%56[O]%57[Co]%58%59%53([O]=%54)[O]=C(c%53cc(C(=[O]2)O7)cc(C2=[O][Co]7%54%60%61[O]%62c%63c%64cc(cc%63S(c%63c%65[O]7[Co]7%66%67([O]=S(=O)(c%65cc(c%63)C(C)(C)C)c%63c%65c(cc(c%63)C(C)(C)C)S%63(c%68c%69c(S%64(=[O][Co]%64%70%71%62[O]=C(c%62cc(C(=[O][Co]%46%57([O]=S(c%56cc(c%55)C(C)(C)C)(c%47cc(c%48)C(C)(C)C)=O)(O%41)[OH]%45%52%59)O%58)cc(c%62)C(O%39)=[O][Co]%39%41%45%38[O]%38c%46c(cc(cc%46S(=[O]%39)(=O)c%37cc(c%36)C(C)(C)C)C(C)(C)C)S%36(c%37c(c(cc(c%37)C(C)(C)C)S%35(=[O]%30)=O)[O]%29[Co]%38([O]=%36)(O%28)([OH]%32%40%41)[O]=C(c%28cc(C(O%71)=[O][Co]([OH]%617%64)([O]%69%70)([O]%66%65)([O]=%63)[O]=C(c(c3)c5)O%67)cc(C(=[O]%10)O%13)c%28)O%45)=O)O%60)=O)cc(c%68)C(C)(C)C)=O)O2)(=[O]%54)=O)C(C)(C)C)c%53)O%42)=O)S(c%50cc(c%49)C(C)(C)C)(=[O]%51)=O)[O]=C(c2cc(C3=[O][Co]57%10%13[O]%28c%29c%30cc(cc%29S%29(c%32c%35[O]%36[Co]%37%28([O]=%29)(O3)[O]=C(c(c%33)c%34)O[Co]3%28%29%36[O]=S(=O)(c%35cc(c%32)C(C)(C)C)c%32c%33c(cc(c%32)C(C)(C)C)S%32(c%34c(c(S%30(=[O]5)=O)cc(c%34)C(C)(C)C)[O]%10[Co]([O]=C(c(c%22)c%15)O3)([OH]7%37%28)([O]%29%33)([O]=%32)[O]=C(c3cc(C(=[O]%26)O%21)cc(c3)C(=[O]4)O%18)O%13)=O)=O)C(C)(C)C)cc(C(=[O]9)O%17)c2)O%44)(=[O]%43)=O)O%31)=O)C(C)(C)C)O%19)[O]=S(c%23cc(c%24)C(C)(C)C)(c%27cc(c%14)C(C)(C)C)=O)(=[O]%11)=O)cc(cc8S(c%25cc(c%16)C(C)(C)C)(=[O]%20)=O)C(C)(C)C)O6)O%12)=O)[O]=1)=O)C(C)(C)C
Title of publication	A giant coordination cage based on sulfonylcalix[4]arenes.
Authors of publication	Du, Shangchao; Hu, Chunhua; Xiao, Ji-Chang; Tan, Huaqiao; Liao, Wuping
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2012
Journal volume	48
Journal issue	73
Pages of publication	9177 - 9179
a	26.3094 ± 0.0009 Å
b	26.3094 ± 0.0009 Å
c	44.152 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	30561 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	87
Hermann-Mauguin space group symbol	I 4/m
Hall space group symbol	-I 4
Residual factor for all reflections	0.0946
Residual factor for significantly intense reflections	0.0867
Weighted residual factors for significantly intense reflections	0.2372
Weighted residual factors for all reflections included in the refinement	0.2441
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112538.cif
180239	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25.	7112538.cif
110809	2014-04-20	cif/ Adding structures of 7112538, 7112539, 7112540 via cif-deposit CGI script.	7112538.cif