Crystallography Open Database

Information card for entry 4104826

Preview

Coordinates	4104826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H58 Co N4 S2
Calculated formula	C30 H58 Co N4 S2
SMILES	[Co](SC(C)(C)C)(SC(C)(C)C)(=C1N(C(=C(N1C(C)C)C)C)C(C)C)=C1N(C(C)C)C(=C(N1C(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	9.8899 ± 0.0009 Å
b	10.3026 ± 0.001 Å
c	10.4367 ± 0.001 Å
α	106.082 ± 0.002°
β	99.487 ± 0.002°
γ	117.495 ± 0.002°
Cell volume	851.26 ± 0.14 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	0.936
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.	4104826.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104826.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104826.cif
29856	2011-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4104826 via cif-deposit CGI script.	4104826.cif