Crystallography Open Database

Information card for entry 4084091

Preview

Coordinates	4084091.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H23 B9 Co N S2
Calculated formula	C18 H23 B9 Co N S2
SMILES	S([C]1234[C]567(Sc8ccccc8)[Co]89%10%11%12%131([BH]1%142[BH]2%153[BH]345[BH]45%15[BH]%15%142[BH]291[BH]168[BH]734[BH]5%1521)[n]1[cH]%10[cH]%11[cH]%12[cH]%131)c1ccccc1
Title of publication	C−C Plasticity in Boron Chemistry: Modulation of the Cc···CcDistance in Mixed Pyrrolyl/Dicarbollide Complexes†
Authors of publication	Llop, Jordi; Viñas, Clara; Teixidor, Francesc; Victori, Lluís; Kivekäs, Raikko; Sillanpää, Reijo
Journal of publication	Organometallics
Year of publication	2001
Journal volume	20
Journal issue	19
Pages of publication	4024
a	11.78 ± 0.002 Å
b	8.835 ± 0.002 Å
c	21.581 ± 0.002 Å
α	90°
β	96.4 ± 0.011°
γ	90°
Cell volume	2232.1 ± 0.7 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
178729 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/40.	4084091.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 {}'	4084091.cif
120817	2014-07-26	cif/ Adding structures of 4084090, 4084091, 4084092 via cif-deposit CGI script.	4084091.cif