Crystallography Open Database

Information card for entry 4084090

Preview

Coordinates	4084090.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H19 B9 Co N S2
Calculated formula	C8 H19 B9 Co N S2
SMILES	[BH]1234[BH]567[BH]891[BH]1%103[BH]3%11%12[BH]%13%14%15[BH]%166([Co]6%17%18%19%2025([cH]2[cH]6[cH]%18[cH]%17[n]%192)[C]413(SC)[C]%11%14%16%20SC)[BH]78%13[BH]9%10%12%15
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	9.3805 ± 0.0015 Å
b	12.897 ± 0.002 Å
c	13.438 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1625.7 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4084090.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 {}'	4084090.cif
120817	2014-07-26	cif/ Adding structures of 4084090, 4084091, 4084092 via cif-deposit CGI script.	4084090.cif