Crystallography Open Database

Information card for entry 4114997

Preview

Coordinates	4114997.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tungsten sulfide cluster with mixed
Chemical name	octakis(mu!3$-sulfido)-mer-tris(triethylphosphine) -tris(tricyclohexylphosphine)-hexa-tungsten
Formula	C84 H156 P6 S8 W6
Calculated formula	C84 H156 P6 S8 W6
SMILES	[W]1234567([W]89%10%11%12%13([W]%14%15%16%17%18%19([W]%20%21%22%231([W]28%14([S]5%10)([S]%17%22)([S]6%23)([S]%12%19)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([W]39%15([S]%16%20)([S]4%21)([S]%11%18)([S]7%13)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P](CC)(CC)CC)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P](CC)(CC)CC)[P](CC)(CC)CC.c1ccccc1.c1ccccc1
Title of publication	The Dean-Evans Relation in 31P NMR Spectroscopy and Its Application to the Chemistry of Octahedral Tungsten Sulfide Clusters
Authors of publication	Song Jin; Jennifer Adamchuk; Bosong Xiang; Francis J. DiSalvo
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	9229 - 9240
a	15.0562 ± 0.001 Å
b	16.2762 ± 0.001 Å
c	20.488 ± 0.0013 Å
α	88.98 ± 0.002°
β	74.256 ± 0.002°
γ	78.297 ± 0.002°
Cell volume	4728.2 ± 0.5 Å³
Cell temperature	446 ± 2 K
Ambient diffraction temperature	446 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1227
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for all reflections	0.1122
Weighted residual factors for significantly intense reflections	0.078
Goodness-of-fit parameter for all reflections	0.967
Goodness-of-fit parameter for significantly intense reflections	1.064
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
178920 (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 4/11/49.	4114997.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4114997.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4114997.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	4114997.cif
68382	2012-10-26	cif/ Adding structures of 4114997 via cif-deposit CGI script.	4114997.cif