Crystallography Open Database

Information card for entry 4120867

4120866 << 4120867 >> 4120868

Preview

Coordinates	4120867.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	eiszh17
Formula	C23 H29 Cl3 N4 Ni S3
Calculated formula	C23 H29 Cl3 N4 Ni S3
SMILES	[Ni]123(Sc4[n]1cc(Cl)cc4)(Sc1[n]2cc(Cl)cc1)Sc1[n]3cc(Cl)cc1.[N+](CC)(CC)(CC)CC
Title of publication	Nickel Pyridinethiolate Complexes as Catalysts for the Light-Driven Production of Hydrogen from Aqueous Solutions in Noble-Metal-Free Systems
Authors of publication	Zhiji Han; Luxi Shen; William W. Brennessel; Patrick L. Holland; Richard Eisenberg
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	14659 - 14669
a	18.599 ± 0.003 Å
b	30.652 ± 0.004 Å
c	9.5561 ± 0.0013 Å
α	90°
β	97.942 ± 0.003°
γ	90°
Cell volume	5395.6 ± 1.3 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	6
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	0.1367
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1551
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
178985 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/08.	4120867.cif
106975	2014-03-17	cif/ Adding structures of 4120867 via cif-deposit CGI script.	4120867.cif