Crystallography Open Database

Information card for entry 7708139

Preview

Coordinates	7708139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H106 Co6 Cu6 N12 O53
Calculated formula	C108 H106 Co6 Cu6 N12 O53
SMILES	C12C3=[N]4c5ccccc5CCc5ccccc5[N]5[Cu]6([N]7=C8C(=[O]6)O[Co]6(O8)([O]=C8C(=[N]([Cu]9([N]%10=C%11C(=[O]9)O[Co]9(O%11)([O]=C%11C(=[N](c%12c(CCc%13c%10cccc%13)cccc%12)[Cu]%10([N]%12=C%13C(O%10)=[O][Co]%10(O%13)([O]=C%13C(=[N](c%14c(CCc%15c%12cccc%15)cccc%14)[Cu]%12([N]%14=C%15C(O%12)=[O][Co]%12(O%15)([O]=C%15C(=[N](c%16c(CCc%17c%14cccc%17)cccc%16)[Cu]%14([N]%16=C%17C(O%14)=[O][Co]%14(O%17)([O]=C%17C(=[N](c%18c(CCc%19c%16cccc%19)cccc%18)[Cu]4(O1)(O%17)[OH2])O%14)([OH2])[OH2])(O%15)[OH2])O%12)([OH2])[OH2])(O%13)[OH2])O%10)([OH2])[OH2])(O%11)[OH2])O9)([OH2])[OH2])(O8)[OH2])c1c(CCc4c7cccc4)cccc1)O6)([OH2])[OH2])[O]=C1C=5O[Co]([O]=2)(O3)(O1)([OH2])[OH2]
Title of publication	Unexpected formation of a dodecanuclear {CoII6CuII6} nanowheel under ambient conditions: magneto-structural correlations.
Authors of publication	do Pim, Walace D.; Silva, Ingrid F.; da Silva Júnior, Eufrânio N; Stumpf, Humberto O.; Oliveira, Willian X. C.; Pedroso, Emerson F.; Pinheiro, Carlos B.; Journaux, Yves; Fantuzzi, Felipe; Krummenacher, Ivo; Braunschweig, Holger; Engels, Bernd; Cano, Joan; Julve, Miguel; Pereira, Cynthia L. M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	36
Pages of publication	12430 - 12434
a	19.4553 ± 0.0011 Å
b	19.8342 ± 0.0011 Å
c	24.4381 ± 0.001 Å
α	66.283 ± 0.004°
β	85.356 ± 0.004°
γ	63.55 ± 0.005°
Cell volume	7674.3 ± 0.8 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1574
Residual factor for significantly intense reflections	0.112
Weighted residual factors for significantly intense reflections	0.2828
Weighted residual factors for all reflections included in the refinement	0.3152
Goodness-of-fit parameter for all reflections included in the refinement	0.959
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269715 (current)	2021-10-06	cif/ Updating files of 7708139 Original log message: Adding full bibliography for 7708139.cif.	7708139.cif
268211	2021-08-26	cif/ Adding structures of 7708139 via cif-deposit CGI script.	7708139.cif