Crystallography Open Database

Information card for entry 7048472

Preview

Coordinates	7048472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H28 Cl2 N4 Ni O9 S2
Calculated formula	C14 H26 Cl2 N4 Ni O9.0155 S2
Title of publication	Sulfur substitution in a Ni(cyclam) derivative results in lower overpotential for CO<sub>2</sub> reduction and enhanced proton reduction.
Authors of publication	Gerschel, P.; Warm, K.; Farquhar, E. R.; Englert, U.; Reback, M. L.; Siegmund, D.; Ray, K.; Apfel, U.-P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	18
Pages of publication	5923 - 5932
a	12.3784 ± 0.0002 Å
b	19.1075 ± 0.0003 Å
c	21.1751 ± 0.0003 Å
α	90°
β	90.0587 ± 0.0007°
γ	90°
Cell volume	5008.34 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0817
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.1859
Weighted residual factors for all reflections included in the refinement	0.1919
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
224407 (current)	2019-11-08	cif/ Updating files of 7048472 Original log message: Adding full bibliography for 7048472.cif.	7048472.cif
212943	2019-01-11	cif/ Adding structures of 7048472 via cif-deposit CGI script.	7048472.cif