Crystallography Open Database

Information card for entry 7026636

Preview

Coordinates	7026636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 Br2 Co N2 S2
Calculated formula	C11 H10 Br2 Co N2 S2
SMILES	[Co]1(Br)(Br)[n]2c(SCSc3[n]1cccc3)cccc2
Title of publication	Metal coordination and in situ S-C bond cleavage of the bis(2-pyridylthio)methane ligand.
Authors of publication	Belén Lago, Ana; Amoedo, Almudena; Carballo, Rosa; García-Martínez, Emilia; Vázquez-López, Ezequiel M
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	42
Pages of publication	10076 - 10087
a	12.7216 ± 0.0012 Å
b	14.0186 ± 0.0013 Å
c	16.9669 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3025.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0852
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0444
Weighted residual factors for all reflections included in the refinement	0.0517
Goodness-of-fit parameter for all reflections included in the refinement	0.768
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
179972 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/66.	7026636.cif
93550	2014-01-13	cif/ Adding structures of 7026634, 7026635, 7026636, 7026637, 7026638, 7026639, 7026640 via cif-deposit CGI script.	7026636.cif