Crystallography Open Database

Information card for entry 4104829

Preview

Coordinates	4104829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H80 Co4 N8 S4
Calculated formula	C44 H80 Co4 N8 S4
SMILES	[Co]12345([Co]6789([Co]%10%111([Co]26([S]48)([S]5%10)([S]9%11)=C1N(C(=C(N1C(C)C)C)C)C(C)C)([S]37)=C1N(C(C)C)C(C)=C(N1C(C)C)C)=C1N(C(=C(N1C(C)C)C)C)C(C)C)=C1N(C(=C(N1C(C)C)C)C)C(C)C
Title of publication	Cubane-Type Co4S4 Clusters: Synthesis, Redox Series, and Magnetic Ground States
Authors of publication	Liang Deng; Eckhard Bill; Karl Wieghardt; R. H. Holm
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	11213 - 11221
a	14.321 ± 0.003 Å
b	20.38 ± 0.005 Å
c	18.726 ± 0.004 Å
α	90°
β	96.093 ± 0.004°
γ	90°
Cell volume	5435 ± 2 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0205
Residual factor for significantly intense reflections	0.02
Weighted residual factors for significantly intense reflections	0.0489
Weighted residual factors for all reflections included in the refinement	0.0492
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
178794 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/48.	4104829.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104829.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104829.cif
29859	2011-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4104829 via cif-deposit CGI script.	4104829.cif