Crystallography Open Database

Information card for entry 4314220

Preview

Coordinates	4314220.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	{hydrotris(3,5-dimethylpyrazol-1-yl)borato}(pyridine -2-dithio)oxotungsten(IV) tetrafluoroborate
Formula	C20 H26 B2 F4 N7 O S2 W
Calculated formula	C20 H26 B2 F4 N7 O S2 W
SMILES	c1ccc[n]2c1SS[W]132(=O)[n]2c(C)cc(C)n2[BH](n2c(C)cc(C)[n]12)n1c(C)cc(C)[n]31.[B](F)(F)(F)[F-]
Title of publication	Redox Interplay of Oxo-Thio-Tungsten Centers with Sulfur-Donor Co-Ligands
Authors of publication	Simon Thomas; Aston A. Eagle; Stephen A. Sproules; Jason P. Hill; Jonathan M. White; Edward R. T. Tiekink; Graham N. George; Charles G. Young
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	5909 - 5916
a	16.007 ± 0.005 Å
b	14.091 ± 0.004 Å
c	13.608 ± 0.004 Å
α	90°
β	124.525 ± 0.004°
γ	90°
Cell volume	2528.8 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0753
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179214 (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 4/31/42.	4314220.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4314220.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314220.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' ) &	4314220.cif
7292	2011-01-14	../uploads/cif-deposit/cod/cif Adding structures of 4314220 via cif-deposit CGI script.	4314220.cif