Crystallography Open Database

Information card for entry 4112078

4112077 << 4112078 >> 4112079

Preview

Coordinates	4112078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 N2 Ni O5 S2 W
Calculated formula	C15 H20 N2 Ni O5 S2 W
SMILES	C(#[O])[W](C#[O])(C#[O])(C#[O])(C#[O])[S]1CC[N]23CCC[N]4(CCC2)CCS[Ni]134
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	7.2847 ± 0.0012 Å
b	13.392 ± 0.002 Å
c	20.266 ± 0.003 Å
α	90°
β	91.712 ± 0.003°
γ	90°
Cell volume	1976.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1004
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1404
Weighted residual factors for all reflections included in the refinement	0.1559
Goodness-of-fit parameter for all reflections included in the refinement	0.929
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.	4112078.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112078.cif
63698	2012-08-06	cif/ Adding structures of 4112078 via cif-deposit CGI script.	4112078.cif