Crystallography Open Database

Information card for entry 4124555

Preview

Coordinates	4124555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H34 Cl2 Co4 F6 N4 O12 P
Calculated formula	C29 H34 Cl2 Co4 F6 N4 O12 P
SMILES	C1(C)=[O][Co]234567([n]8ccccc8)[O]8[Co]9%10%11%125([n]5ccccc5)([O]2[Co]25%136%11([n]6ccccc6)([O]3[Co]78%12%13([n]3ccccc3)([O]92)([O]=C(C)O5)OC(C)=[O]4)[O]=C(C)O%10)O1.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Mechanistic Investigations of Water Oxidation by a Molecular Cobalt Oxide Analogue: Evidence for a Highly Oxidized Intermediate and Exclusive Terminal Oxo Participation.
Authors of publication	Nguyen, Andy I.; Ziegler, Micah S.; Oña-Burgos, Pascual; Sturzbecher-Hohne, Manuel; Kim, Wooyul; Bellone, Donatela E.; Tilley, T. Don
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	40
Pages of publication	12865 - 12872
a	19.345 ± 0.005 Å
b	16.662 ± 0.005 Å
c	24.699 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	7961 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1474
Weighted residual factors for all reflections included in the refinement	0.1686
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
170079 (current)	2015-11-06	cif/ Updating files of 4124554, 4124555, 4124556 Original log message: Adding full bibliography for 4124554--4124556.cif.	4124555.cif
159529	2015-10-02	cif/ Adding structures of 4124555 via cif-deposit CGI script.	4124555.cif