Crystallography Open Database

Information card for entry 7112539

Preview

Coordinates	7112539.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Co24(OH)6(C40H44S4O12)6(C27H15O6)8)
Formula	C456 H390 Co24 O126 S24
Calculated formula	C456 H390 Co24 O126 S24
SMILES	[Co]12345[O]6[Co]789%10[O]%11[Co]%12%13%14%15[O]=S%16(=O)c%17c%11c(S(=[O]7)(=O)c7c6c(S(=[O]1)(=O)c1c6[O]4[Co]4%11([O]29%13)([O]%14c2c%16cc(cc2S(=[O]4)(=O)c6cc(C(C)(C)C)c1)C(C)(C)C)[O]=C(O5)c1ccc(c2cc4c5ccc(C6=[O][Co]9%13%14%16OC%18=[O][Co]%19%20%21%22[O]%23[Co]%24%25%26%27[O]%28[Co]%29([O]=S%30(=O)c%31c%28c(S(=[O]%24)(=O)c%24c%23c(S(=[O]%19)(=O)c%19c([O]%13%22)c(S(=[O]%16)(=O)c%13c([O]%14%29)c%30cc(c%13)C(C)(C)C)cc(C(C)(C)C)c%19)cc(c%24)C(C)(C)C)cc(c%31)C(C)(C)C)([O]=C(O%26)c%13ccc(cc%13)c%13cc(cc(c%13)c%13ccc(cc%13)C%13=[O][Co]%14%16%19%22OC%23=[O][Co]%24%26%28%29[O]%30[Co]%31%32%33%34[O]%14%26[Co]%14%26([O]%16c%16c%35S(=[O]%26)(=O)c%26c([O]%31%14)c(S(=[O]%33)(=O)c%14c%30c(S(=[O]%24)(=O)c%24c([O]%19%28)c(S(=[O]%22)(=O)c%16cc(c%35)C(C)(C)C)cc(c%24)C(C)(C)C)cc(c%14)C(C)(C)C)cc(c%26)C(C)(C)C)([O]=C(O%34)c%14ccc(c%16cc(cc(c%19ccc(C%22=[O][Co]%24%26%28%30[O]%31[Co]%33%34%35%36[O]%37[Co]%38%39%40%41[O]%42[Co]%43([O]%24c%24c%44S(=[O]%43)(=O)c%43c%42c(S(=[O]%38)(=O)c%38c%37c(S(=[O]%33)(=O)c%33c%31c(S(=[O]%26)(=O)c%24cc(c%44)C(C)(C)C)cc(C(C)(C)C)c%33)cc(c%38)C(C)(C)C)cc(c%43)C(C)(C)C)(O%22)([O]=C(O%39)c%22ccc(cc%22)c%22cc(cc(c%22)c%22ccc(cc%22)C%22=[O][Co]%24%26%31%33[O]%37[Co]%38%39%42([O]%43%26[Co]%26%44%45%46[O]%47[Co]%48%43(O%22)([O]%31c%22c%31S(=[O]%48)(=O)c%43c%47c(S(=[O]%45)(=O)c%45c([O]%38%26)c(S(=[O]%39)(=O)c%26c%37c(S(=[O]%24)(=O)c%22cc(c%31)C(C)(C)C)cc(c%26)C(C)(C)C)cc(c%45)C(C)(C)C)cc(c%43)C(C)(C)C)[O]=C(O%46)c%22ccc(c%24cc(cc(c%26ccc(C%31=[O][Co]%37%38%39%43[O]%45%46[Co]%47%48%49([O]=C(O[Co]%50%51%52%46[O]%47c%46c%47S(=[O]%51)(=O)c%51c%53[O]%50[Co]%50%45([O]=S(=O)(c%53cc(c%51)C(C)(C)C)c%45c([O]%38%50)c(S(=[O]%39)(=O)c%38c([O]%37%49)c(S(=[O]%48)(=O)c%46cc(c%47)C(C)(C)C)cc(c%38)C(C)(C)C)cc(c%45)C(C)(C)C)([O]=C(O%52)c%37ccc(cc%37)c%37cc(cc(c%37)c%37ccc(cc%37)C(=[O]%32)O%29)c%29ccc(C(=[O]%34)O%28)cc%29)O%31)c%28ccc(c%29cc(c%31ccc(C(=[O]8)O%12)cc%31)cc(c%29)c8ccc%23cc8)cc%28)[O]=C(O%43)c8ccc(c%12cc(c%23ccc(C(=[O]%11)O%15)cc%23)cc(c%12)c%11ccc(cc%11)C(=[O]%44)O%42)cc8)cc%26)c%24)c8ccc(C(=[O]%36)O%41)cc8)cc%22)[O]=C(O%33)c8ccc(c(c2)c4)cc8)c2ccc%18cc2)[O]%30%35%40)cc%19)c%16)c2ccc(C(=[O]%20)O%25)cc2)cc%14)O%13)c2ccc(C(=[O]3)O%10)cc2)([O]9%21%27)O6)cc5)cc1)cc(c7)C(C)(C)C)cc(c%17)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	34.1605 ± 0.001 Å
b	34.1605 ± 0.001 Å
c	54.943 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	64115 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1157
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.177
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
180239 (current)	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.	7112539.cif
110809	2014-04-20	cif/ Adding structures of 7112538, 7112539, 7112540 via cif-deposit CGI script.	7112539.cif