Crystallography Open Database

Information card for entry 7112647

Preview

Coordinates	7112647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C224 H216 Co16 O84 S16
Calculated formula	C224 H208 Co16 O84 S16
SMILES	[Co]12345[O]=S6(=O)c7c8c(cc(c7)C(C)(C)C)S7(=O)=[O][Co]9%10%11([O]18)[O]=C(c1cccc(c1)C1=[O][Co]8%12%13%14[O]%15%16[Co]%17%18%19([O]%12c%12c%20S(=O)(c%21c%22c(S%23(=O)c%24c%25c(S%26(=O)c%27c(c(S(c%12cc(c%20)C(C)(C)C)(=[O]%17)=O)cc(c%27)C(C)(C)C)[O]%18[Co]%12%17%15([O]=%26)[O]%25[Co]%15%16([O]=%23)([O]%13%22)[O]=C(O%17)c%13cccc(c%13)C%13=[O][Co]%16%17%18%20[O]%22%23[Co]%25%26%27([O]=S%28(=O)c%29c%30c(cc(c%29)C(C)(C)C)S%29(=O)=[O][Co]%31%32%22([O]%25%30)[O]%22[Co]%25%23([O]=S(=O)(c%23c%22c%29cc(c%23)C(C)(C)C)c%22c(c(S(c%23c(c%28cc(c%23)C(C)(C)C)[O]%18%26)(=[O]%17)=O)cc(c%22)C(C)(C)C)[O]%16%25)([O]=C(c%16cccc(c%16)C%16=[O][Co]%17%18%22%23[O]%25%26[Co]%28%29%30([O]=S%33(=O)c%34c(c(S(=O)(c%35c%36c(S%37(=O)c%38c%39c(S%40(=O)c%41c(c%33cc(c%41)C(C)(C)C)[O]%29[Co]%29%33%26([O]%39[Co]%25([O]%22%36)([O]=%37)(O%16)[O]=C(O%29)c%16cccc(c%16)C(O5)=[O][Co]5%16%22%25[O]3%10[Co]3%10([O]%11c%11c7cc(cc%11S(=[O]3)(=O)c3c(c(S(c7c(c6cc(c7)C(C)(C)C)[O]4%22)(=[O]%16)=O)cc(c3)C(C)(C)C)[O]5%10)C(C)(C)C)([O]=C(c3cc(ccc3)C(=[O]%19)O%12)O9)[O]=C(c3cccc(c3)C(=[O]%33)O%30)O%25)[O]=%40)cc(c%38)C(C)(C)C)cc(c%35)C(C)(C)C)=[O]%18)cc(c%34)C(C)(C)C)[O]%17%28)[O]=C(c3cccc(C(=[O]%27)O%31)c3)O%23)O%32)[O]=C(c3cccc(c3)C(=[O]%15)O%14)O%20)O%13)cc(c%24)C(C)(C)C)cc(c%21)C(C)(C)C)=[O]8)O1)O2
Title of publication	Modulating guest binding in sulfonylcalixarene-based metal-organic supercontainers
Authors of publication	Feng-Rong Dai; Dustin C. Becht; Zhenqiang Wang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5385
a	18.52 ± 0.003 Å
b	19.184 ± 0.003 Å
c	25.574 ± 0.004 Å
α	90.61 ± 0.002°
β	99.342 ± 0.002°
γ	90.718 ± 0.002°
Cell volume	8964 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0926
Residual factor for significantly intense reflections	0.0747
Weighted residual factors for significantly intense reflections	0.2183
Weighted residual factors for all reflections included in the refinement	0.2406
Goodness-of-fit parameter for all reflections included in the refinement	0.97
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
180240 (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 7/11/26.	7112647.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7112647.cif
111528	2014-04-24	cif/ Adding structures of 7112647, 7112648, 7112649 via cif-deposit CGI script.	7112647.cif