Crystallography Open Database

Information card for entry 4319808

4319807 << 4319808 >> 4319809

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Coordinates	4319808.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C28 H29 P S4 W
Calculated formula	C28 H29 P S4 W
SMILES	[W](SC(C)(C)C)(=S)(=S)[S-].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Syntheses, Structures, and Stabilities of [PPh4][WS3(SR)] (R = iBu, iPr, tBu, Benzyl, Allyl) and [PPh4][MoS3(StBu)]
Authors of publication	Naomi L. Kruhlak; Meiping Wang; P. Michael Boorman; Masood Parvez; Robert McDonald
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3141 - 3148
a	10.667 ± 0.002 Å
b	17.578 ± 0.002 Å
c	16.117 ± 0.003 Å
α	90°
β	101.67 ± 0.01°
γ	90°
Cell volume	2959.5 ± 0.9 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.044
Weighted residual factors for all reflections	0.042
Weighted residual factors for significantly intense reflections	0.042
Goodness-of-fit parameter for all reflections	1.72
Goodness-of-fit parameter for significantly intense reflections	1.72
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4319808.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4319808.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.	4319808.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 {}'	4319808.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319808.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319808.cif
16613	2011-03-25	../uploads/cif-deposit/cod/cif Adding structures of 4319808 via cif-deposit CGI script.	4319808.cif