Crystallography Open Database

Information card for entry 4319806

4319805 << 4319806 >> 4319807

Preview

Coordinates	4319806.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 P S4 W
Calculated formula	C28 H29 P S4 W
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	11.0377 ± 0.0006 Å
b	11.1307 ± 0.0005 Å
c	13.6286 ± 0.0007 Å
α	82.941 ± 0.001°
β	84.877 ± 0.001°
γ	60.826 ± 0.001°
Cell volume	1450.05 ± 0.13 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0334
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179278 (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 4/31/98.	4319806.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319806.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319806.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' ) &	4319806.cif
16611	2011-03-25	../uploads/cif-deposit/cod/cif Adding structures of 4319806 via cif-deposit CGI script.	4319806.cif