Crystallography Open Database

Information card for entry 4117930

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Coordinates	4117930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C216 H108 Ni24 O126 S24
Calculated formula	C216 H96 Ni24 O126 S24
SMILES	c12c3cccc1S1(c4c5[O]6[Ni]789([O]%10%11[Ni]%12%13%14([O]=S3(=O)c3c%15c(S%16(c%17c%18c(S(=[O][Ni]%19%206%10[O]%18[Ni]6%11([O]=%16)([O]%12%15)[O]=C(c%10cc%11cc(c%10)C%10=[O][Ni]%12%15%16%18[O]%21%22[Ni]%23%24%25([O]=S%26(c%27c%28c(ccc%27)S%27(c%29c%30[O]%31[Ni]%32%21([O]%23%28)([O]=%27)[O]=C(c%21cc(cc(c%21)C(=[O]%19)O6)C6=[O][Ni]%19%21%23%27[O]%28%33[Ni]%34%35%36%37[O]=S%38(c%39c(c(ccc%39)S(c%39c%40[O]%23[Ni]%23%41%28(O6)[O]=S(=O)(c%40ccc%39)c6c%28c(S%39(c%40c(c%38ccc%40)[O]%35[Ni]%35%33([O]%23%28)([O]=%39)[O]=C(c%23cc%28cc(c%23)C%23=[O][Ni]%33%38%39%40[O]=C%42c%43cc(cc(c%43)C(=[O][Ni]%43%22%31([O]=S(=O)(c%30ccc%29)c%22c(c(S(c%29c(c%26ccc%29)[O]%16%24)(=[O]%15)=O)ccc%22)[O]%12%43)[O]=C%28O%32)O%18)C%12=[O][Ni]%15%16%18%22[O]%24%26[Ni]%28%29%30([O]=S%31(c%32c(c(ccc%32)S(c%32c%43[O]%18[Ni]%18%44%45%24[O]=S(=O)(c%43ccc%32)c%24c%32c(S%43(c%46c(c%31ccc%46)[O]%29[Ni]%26([O]%18%32)([O]=%43)([O]=C(c%18cc(cc(c%18)C(=[O]8)O%13)C8=[O][Ni]%13%18%26%29[O]%31%32[Ni]%43%46%47%48[O]=S%49(c%50c(c(ccc%50)S(c%50c%51[O]%26[Ni]%26%52%31(O8)[O]=S(=O)(c%51ccc%50)c8c%31c(S%50(c%51c(c%49ccc%51)[O]%46[Ni]%32([O]%26%31)([O]=%50)([O]=C(c%26cc(cc(c%26)C(=[O]%27)O%36)C(=[O]9)O%20)O%52)[O]=C(c9cc(cc(c9)C(=[O]%35)O%37)C9=[O][Ni]%20%26%27%31[O]%32%33[Ni]%33%35([O]=S%36(c%37c(c(ccc%37)S(c%37c%46[O]%40[Ni]%40%32(O%42)([O]=S(=O)(c%46ccc%37)c%32c(c(S(c%37c(c%36ccc%37)[O]%27%35)(=[O]%26)=O)ccc%32)[O]%20%40)[O]=C(c%20cc(cc(c%20)C(=[O]%29)O%47)C(=[O]%22)O%45)O%31)(=[O]%39)=O)[O]%38%33)=O)(O%23)O9)O%48)=O)ccc8)(=[O]%18)=O)[O]%13%43)=O)O%44)[O]=C%11O%30)=O)ccc%24)(=[O]%16)=O)[O]%15%28)=O)O%12)O%41)=O)ccc6)(=[O]%21)=O)[O]%19%34)=O)O%25)=O)=O)O%10)O%14)(=O)c5ccc4)ccc%17)=O)ccc3)[O]27)[O]=1)=O
Title of publication	Modular Assembly of Metal-Organic Supercontainers Incorporating Sulfonylcalixarenes
Authors of publication	Feng-Rong Dai; Zhenqiang Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8002 - 8005
a	25.5358 ± 0.001 Å
b	25.5358 ± 0.001 Å
c	60.059 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	33916 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.2154
Weighted residual factors for all reflections included in the refinement	0.2254
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
178950 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117930.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 {}'	4117930.cif
75068	2013-03-06	cif/ Adding structures of 4117930 via cif-deposit CGI script.	4117930.cif