Crystallography Open Database

Information card for entry 4126173

Preview

Coordinates	4126173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13.5 H17.5 Cl4 Co1.5 Mn0.5 N2.5 O8
Calculated formula	C13.5 H17.5 Cl4 Co1.5 Mn0.5 N2.5 O8
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	17.957 ± 0.005 Å
b	11.196 ± 0.005 Å
c	21.836 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	4390 ± 3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1579
Weighted residual factors for all reflections included in the refinement	0.1721
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
197299 (current)	2017-06-04	cif/ Adding structures of 4126173 via cif-deposit CGI script.	4126173.cif