Crystallography Open Database

Information card for entry 4126174

Preview

Coordinates	4126174.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ain8159
Formula	C30 H36 Cl4 Co3 F6 Mn N4 O12 P
Calculated formula	C30 H36 Cl4 Co3 F6 Mn N4 O12 P
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	11.348 ± 0.005 Å
b	25.096 ± 0.014 Å
c	15.243 ± 0.007 Å
α	90°
β	99.341 ± 0.009°
γ	90°
Cell volume	4283 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1729
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
197300 (current)	2017-06-04	cif/ Adding structures of 4126174 via cif-deposit CGI script.	4126174.cif