Crystallography Open Database

Information card for entry 1554613

Preview

Coordinates	1554613.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[K(crypt)][Ni(TAPPy)2]
Formula	C22.5 H28 K0.5 N6 Ni0.5 O3
Calculated formula	C22.5 H28 K0.5 N6 Ni0.5 O3
Title of publication	Ligand-centered electrochemical processes enable CO2 reduction with a nickel bis(triazapentadienyl) complex
Authors of publication	Dubrawski, Zachary; Heidebrecht, Joshua; Puerta Lombardi, Braulio M.; Hyla, Alexander S.; Willkomm, Janina; Radford, Chase L.; Lin, Jian-Bin; Welch, Gregory C.; Ponnurangam, Sathish; Roesler, Roland; Prokopchuk, Demyan E.; Piers, Warren E.
Journal of publication	Sustainable Energy & Fuels
Year of publication	2019
Journal volume	3
Journal issue	5
Pages of publication	1172
a	12.9939 ± 0.0011 Å
b	13.5751 ± 0.0015 Å
c	14.0727 ± 0.0015 Å
α	78.667 ± 0.005°
β	85.315 ± 0.005°
γ	77.907 ± 0.005°
Cell volume	2377.8 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0967
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
237422 (current)	2019-11-24	cif/ Adding structures of 1554613, 1554614, 1554615 via cif-deposit CGI script.	1554613.cif