Crystallography Open Database

Information card for entry 4126172

Preview

Coordinates	4126172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H0 Cl Co3 Mn N3 O12
Calculated formula	C24.5 H30 Cl4 Co3 Mn N3 O12
SMILES	C1(C)=[O][Mn]23456([O]7[Co]89%105([n]5ccccc5)([O]5[Co]%11%1267([n]6ccccc6)([O]2[Co]%105%12([n]2ccccc2)([O]38)([O]=C(C)O%11)OC(C)=[O]9)OC(C)=[O]4)O1)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	Manganese-Cobalt Oxido Cubanes Relevant to Manganese-Doped Water Oxidation Catalysts.
Authors of publication	Nguyen, Andy I.; Suess, Daniel L. M.; Darago, Lucy E.; Oyala, Paul H.; Levine, Daniel S.; Ziegler, Micah S.; Britt, R. David; Tilley, T. Don
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	15
Pages of publication	5579 - 5587
a	14.9291 ± 0.0004 Å
b	19.8299 ± 0.0005 Å
c	23.3866 ± 0.0007 Å
α	90°
β	95.45 ± 0.002°
γ	90°
Cell volume	6892.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0867
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1303
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
197298 (current)	2017-06-04	cif/ Adding structures of 4126172 via cif-deposit CGI script.	4126172.cif