Crystallography Open Database

Information card for entry 4316428

Preview

Coordinates	4316428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H52 Mo3 P2 S10
Calculated formula	C66 H52 Mo3 P2 S10
SMILES	[Mo]123(S[Mo]45(S[Mo]6([S]24)(S3)Sc2c(S6)cccc2)Sc2c(S5)cccc2)Sc2c(S1)cccc2.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Sulfur-Based Redox Reactions in Mo3S74+ and Mo3S44+ Clusters Bearing Halide and 1,2-Dithiolene Ligands: a Mass Spectrometric and Density Functional Theory Study
Authors of publication	Rosa Llusar; Victor Polo; Ederley Velez; Cristian Vicent
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	8045 - 8055
a	13.02 ± 0.002 Å
b	23.573 ± 0.004 Å
c	21.833 ± 0.003 Å
α	90°
β	106.805 ± 0.004°
γ	90°
Cell volume	6414.8 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1485
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.1866
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
179244 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/64.	4316428.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316428.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316428.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4316428.cif
9625	2011-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4316428 via cif-deposit CGI script.	4316428.cif