Crystallography Open Database

Information card for entry 4317769

Preview

Coordinates	4317769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H20 N2 Ni O3 S2
Calculated formula	C8 H20 N2 Ni O3 S2
SMILES	[Ni]123S(=O)(=O)CC[N]3(CC[N]2(CCS1)C)C.O
Title of publication	Unique Reactivity of a Tetradentate N2S2 Complex of Nickel: Intermediates in the Production of Sulfur Oxygenates
Authors of publication	Vincent E. Kaasjager; Elisabeth Bouwman; S. Gorter; Jan Reedijk; Craig A. Grapperhaus; Joseph H. Reibenspies; Jason J. Smee; Marcetta Y. Darensbourg; Agnes Derecskei-Kovacs; Lisa M. Thomson
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	1837 - 1844
a	11.659 ± 0.002 Å
b	13.119 ± 0.003 Å
c	16.869 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2580.2 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0618
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179257 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/77.	4317769.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317769.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317769.cif
14050	2011-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4317769 via cif-deposit CGI script.	4317769.cif