Crystallography Open Database

Information card for entry 7202872

7202871 << 7202872 >> 7202873

Preview

Coordinates	7202872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H73 Mo3 N8 O0.5 S16
Calculated formula	C38 H72 Mo3 N8 O0.5 S16
SMILES	[Mo]1234567([Mo]89%10%11%12([Mo]%13%14%151([S]28)([S]%10[S]%11%13)([S]5[S]6%14)Sc1nsnc1S%15)([S]3[S]49)Sc1nsnc1S%12)Sc1nsnc1S7.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O
Title of publication	Structural diversity in charge transfer salts based on Mo3S7 and Mo3S4Se3 clusters complexes and bis(ethylenedithio)tetrathiafulvalene (ET)
Authors of publication	Alberola, Antonio; Llusar, Rosa; Triguero, Sonia; Vicent, Cristian; Sokolov, Maxim N.; Gómez-García, Carlos
Journal of publication	Journal of Materials Chemistry
Year of publication	2007
Journal volume	17
Journal issue	32
Pages of publication	3440
a	28.817 ± 0.005 Å
b	14.767 ± 0.002 Å
c	29.597 ± 0.005 Å
α	90°
β	103.763 ± 0.004°
γ	90°
Cell volume	12233 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1309
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1599
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7202872.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202872.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202872.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7202872.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7202872.cif