Crystallography Open Database

Information card for entry 4338651

Preview

Coordinates	4338651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H20 N2 O2 S2 Zn
Calculated formula	C11 H20 N2 O2 S2 Zn
SMILES	[Zn]1234[S](CC[N]52CCC[N]4(CC5)CCS3)CC(=O)O1
Title of publication	Development of Five-Coordinate Zinc Mono- and Dithiolates as S-Donor Metalloligands: Formation of a Zn‒W Coordination Polymer
Authors of publication	Almaraz, Elky; Foley, William S.; Denny, Jason A.; Reibenspies, Joseph H.; Golden, Melissa L.; Darensbourg, Marcetta Y.
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Journal issue	12
Pages of publication	5288 - 5295
a	9.266 ± 0.009 Å
b	12.332 ± 0.012 Å
c	12.472 ± 0.012 Å
α	90°
β	90°
γ	90°
Cell volume	1425 ± 2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0432
Weighted residual factors for all reflections included in the refinement	0.0451
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
210050 (current)	2018-08-22	cif/4/ Updating bibliography in entries 4302341-4302343, 4338651-4338653. Marking entries 4302341-4302343 as duplicates of entres 4338651-4338653.	4338651.cif
179489	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/86.	4338651.cif
114776	2014-05-29	cif/ Adding structures of 4338651, 4338652, 4338653 via cif-deposit CGI script.	4338651.cif