Crystallography Open Database

Information card for entry 4078706

Preview

Coordinates	4078706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H27 N3 Ni O2 S3
Calculated formula	C17 H27 N3 Ni O2 S3
SMILES	[Ni]123SCC[N]42CC[N]3(CCS1)CCN(S(=O)(=O)c1ccc(cc1)C)CC4
Title of publication	Hydride-Bridged NiRh Complexes with Tunable N3S2Dithiolato Ligands and Their Utilization as Catalysts for Hydrogenation of Aldehydes and CO2in Aqueous Media
Authors of publication	Kure, Bunsho; Taniguchi, Ayami; Nakajima, Takayuki; Tanase, Tomoaki
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	13
Pages of publication	4791
a	7.434 ± 0.003 Å
b	11.928 ± 0.005 Å
c	13.261 ± 0.005 Å
α	61.393 ± 0.009°
β	81.831 ± 0.013°
γ	87.954 ± 0.016°
Cell volume	1021.2 ± 0.7 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 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 significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.1816
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178676 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/87.	4078706.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078706.cif
66371	2012-09-09	cif/ Adding structures of 4078706, 4078707, 4078708, 4078709, 4078710, 4078711, 4078712 via cif-deposit CGI script.	4078706.cif