Crystallography Open Database

Information card for entry 4112968

Preview

Coordinates	4112968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 Mo3 S22
Calculated formula	C9 Mo3 S22
SMILES	C12S[Mo]345678([S]9[Mo]%10%11%12%137([S]4[S]5%10)([S]4[S]%11[Mo]5789%134([S]3[S]65)SC3=C(S7)SC(=S)S3)SC3=C(S%12)SC(=S)S3)SC=1SC(=S)S2
Title of publication	Single-Component Magnetic Conductors Based on Mo3S7 Trinuclear Clusters with Outer Dithiolate Ligands
Authors of publication	Rosa Llusar; Santiago Uriel; Cristian Vicent; Juan M. Clemente-Juan; Eugenio Coronado; Carlos J. Gómez-García; Benoit Braïda; Enric Canadell
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	12076 - 12083
a	19.439 ± 0.003 Å
b	19.439 ± 0.003 Å
c	6.5573 ± 0.0019 Å
α	90°
β	90°
γ	120°
Cell volume	2145.9 ± 0.8 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	476 ± 2 K
Number of distinct elements	3
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.1189
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.2412
Weighted residual factors for all reflections included in the refinement	0.2688
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
178900 (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 4/11/29.	4112968.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112968.cif
65387	2012-09-05	cif/ Adding structures of 4112968 via cif-deposit CGI script.	4112968.cif