Crystallography Open Database

Information card for entry 1515108

Preview

Coordinates	1515108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H35 Cl4 Co2 F18 N10 O2 P3
Calculated formula	C45 H35 Cl4 Co2 F18 N10 O2 P3
SMILES	c1cc[n]2c(c1)c1cc3[n]4n1[Co]152(OO[Co]264([n]4c3cccc4)[n]3ccccc3c3[n]6c(c4[n]2cccc4)ccc3)[n]2ccccc2c2[n]5c(c3[n]1cccc3)ccc2.[F-][P](F)(F)(F)(F)F.[F-][P](F)(F)(F)(F)F.[F-][P](F)(F)(F)(F)F.ClCCl.ClCCl
Title of publication	Cobalt analogs of Ru-based water oxidation catalysts: overcoming thermodynamic instability and kinetic lability to achieve electrocatalytic O2 evolution
Authors of publication	Rigsby, Matthew L.; Mandal, Sukanta; Nam, Wonwoo; Spencer, Lara C.; Llobet, Antoni; Stahl, Shannon S.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	10
Pages of publication	3058
a	13.6543 ± 0.0006 Å
b	24.252 ± 0.001 Å
c	18.6535 ± 0.0008 Å
α	90°
β	94.437 ± 0.002°
γ	90°
Cell volume	6158.5 ± 0.5 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	8
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	0.0793
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1823
Weighted residual factors for all reflections included in the refinement	0.1915
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1515108.cif
110866	2014-04-20	cif/ Adding structures of 1515108, 1515109 via cif-deposit CGI script.	1515108.cif