Crystallography Open Database

Information card for entry 7110618

Preview

Coordinates	7110618.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(nBu4N)3 [Re6S8Cl6]
Chemical name	tris-tetra-n-butylammonium octa-μ~eq~3-sulfido- hexachloro-octahedro-hexarhenate(III)
Formula	C48 H108 Cl6 N3 Re6 S8
Calculated formula	C48 H103 Cl6 N3 Re6 S8
Title of publication	(NBun4+)3[Re6S8Cl6]3−·: synthesis and luminescence of the paramagnetic, open shell member of a hexanuclear chalcohalide cluster redox system
Authors of publication	Guilbaud, Christophe; Deluzet, André; Domercq, Benoît; Molinié, Philippe; Boubekeur, Kamal; Batail, Patrick; Coulon, Claude
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	18
Pages of publication	1867
a	12.5106 ± 0.0015 Å
b	17.789 ± 0.002 Å
c	18.139 ± 0.002 Å
α	95.794 ± 0.015°
β	106.581 ± 0.013°
γ	103.57 ± 0.01°
Cell volume	3699.4 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	0.816
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180220 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/06.	7110618.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 {}'	7110618.cif
95522	2014-01-28	cif/ Adding structures of 7110618 via cif-deposit CGI script.	7110618.cif