Crystallography Open Database

Information card for entry 7209192

7209191 << 7209192 >> 7209193

Preview

Coordinates	7209192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C300 H327 Cu12 N9 O96
Calculated formula	C264 H216 Cu12 O84
SMILES	C12c3cccc(c3)OCc3c(C)c4c(C)c(c3C)COc3cccc(c3)C3=[O][Cu]567([OH2])[O]=C8c9cccc(c9)OCc9c(C)c%10c(C)c(c9C)COc9cccc(c9)C9=[O][Cu]%11%12%13([OH2])[O]=C%14c%15cccc(c%15)OCc%15c(C)c%16c(C)c(c%15C)COc%15cccc(c%15)C%15=[O][Cu]%17%18%19([OH2])[O]=C%20c%21cccc(c%21)OCc%21c(C)c%22c(C)c(c%21C)COc%21cccc(c%21)C%21=[O][Cu]%23%24%25([OH2])[O]=C%26c%27cccc(c%27)OCc%27c(C)c%28c(C)c(c%27C)COc%27cccc(c%27)C%27=[O][Cu]%29%30%31([OH2])[O]=C%32c%33cccc(c%33)OCc%33c(C)c(c(C)c(c%33C)COc%33cccc(c%33)C%33=[O][Cu]%34%35([OH2])([O]=2)[Cu](O1)([OH2])(O%33)([O]=C(O%34)c1cccc(c1)OCc1c(C)c(COc2cccc(c2)C(O%13)=[O][Cu]%12(O%14)([O]=C(O%11)c%11cc(OC4)ccc%11)([OH2])O9)c(C)c(c1C)COc1cccc(c1)C(O%25)=[O][Cu]%24(O%26)([O]=C(O%23)c1cccc(OC%16)c1)([OH2])O%21)[O]=C(O%35)c1cccc(OC%28)c1)COc1cccc(c1)C(=[O]5)O[Cu]6(O3)(O8)([OH2])[O]=C(O7)c1cccc(c1)OCc1c(C)c(COc2cccc(c2)C(O%31)=[O][Cu]%30(O%27)(O%32)([OH2])[O]=C(O%29)c2cccc(OC%22)c2)c(C)c(c1C)COc1cccc(c1)C(O%19)=[O][Cu]%18(O%15)(O%20)([OH2])[O]=C(O%17)c1cccc(OC%10)c1
Title of publication	An ideal metal‒organic rhombic dodecahedron for highly efficient adsorption of dyes in an aqueous solution
Authors of publication	He, Yuan-Chun; Yang, Jin; Kan, Wei-Qiu; Ma, Jian-Fang
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	5
Pages of publication	848
a	41.11 ± 0.005 Å
b	41.11 ± 0.005 Å
c	31.944 ± 0.008 Å
α	90°
β	90°
γ	120°
Cell volume	46754 ± 14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.3052
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
180422 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/91.	7209192.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7209192.cif
73616	2013-02-20	cif/ Adding structures of 7209192 via cif-deposit CGI script.	7209192.cif