Crystallography Open Database

Information card for entry 1544270

Preview

Coordinates	1544270.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Co(DMPDP)Cl2]
Formula	C22 H32 Cl2 Co N4 O
Calculated formula	C22 H32 Cl2 Co N4 O
SMILES	[Co]123(Cl)(Cl)[N]4(CCC[C@@H]4[C@@H]4[N]2(CCC4)Cc2[n]3c(ccc2)C)Cc2[n]1c(ccc2)C.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	11.2962 ± 0.0006 Å
b	13.9276 ± 0.0008 Å
c	14.5394 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2287.5 ± 0.2 Å³
Cell temperature	108 ± 2 K
Ambient diffraction temperature	108 ± 2 K
Number of distinct elements	6
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0171
Residual factor for significantly intense reflections	0.0168
Weighted residual factors for significantly intense reflections	0.0437
Weighted residual factors for all reflections included in the refinement	0.0438
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
187242 (current)	2016-10-11	cif/ Adding structures of 1544266, 1544267, 1544268, 1544269, 1544270 via cif-deposit CGI script.	1544270.cif