Crystallography Open Database

Information card for entry 4112079

4112078 << 4112079 >> 4112080

Preview

Coordinates	4112079.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H28 Cl2 N2 Ni O4 S2 W
Calculated formula	C17 H28 Cl2 N2 Ni O4 S2 W
SMILES	[Ni]1234[W]5([S]1C(C)(C)C[N]3(CC[N]4(CC([S]25)(C)C)C)C)(C#[O])(C#[O])(C#[O])C#[O].ClCCl
Title of publication	Characterization of Steric and Electronic Properties of NiN2S2 Complexes as S-Donor Metallodithiolate Ligands
Authors of publication	Marilyn V. Rampersad; Stephen P. Jeffery; Melissa L. Golden; Jonghyuk Lee; Joseph H. Reibenspies; Donald J. Darensbourg; Marcetta Y. Darensbourg
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	17323 - 17334
a	18.3245 ± 0.0011 Å
b	12.7484 ± 0.0007 Å
c	20.575 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4806.5 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
178891 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/20.	4112079.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112079.cif
63699	2012-08-06	cif/ Adding structures of 4112079 via cif-deposit CGI script.	4112079.cif