Crystallography Open Database

Information card for entry 1544269

Preview

Coordinates	1544269.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	C8
Formula	C12 H34 Cl2 Co N4 O2
Calculated formula	C12 H34 Cl2 Co N4 O2
SMILES	[Co]123(Cl)[N](CC[N]2(C)C)(CC[N]1(C)C)CC[N]3(C)C.[Cl-].O.O
Title of publication	The effects of chelating N4ligand coordination on Co(ii)-catalysed photochemical conversion of CO2to CO: reaction mechanism and DFT calculations
Authors of publication	Wang, Feng; Cao, Bei; To, Wai-Pong; Tse, Chun-Wai; Li, Kai; Chang, Xiao-Yong; Zang, Chao; Chan, Sharon Lai-Fung; Che, Chi-Ming
Journal of publication	Catal. Sci. Technol.
Year of publication	2016
Journal volume	6
Journal issue	20
Pages of publication	7408
a	9.0263 ± 0.0011 Å
b	9.19 ± 0.0011 Å
c	13.2981 ± 0.0016 Å
α	83.343 ± 0.003°
β	81.332 ± 0.003°
γ	61.722 ± 0.003°
Cell volume	959.1 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1316
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187242 (current)	2016-10-11	cif/ Adding structures of 1544266, 1544267, 1544268, 1544269, 1544270 via cif-deposit CGI script.	1544269.cif