Crystallography Open Database

Information card for entry 7029947

Preview

Coordinates	7029947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 Co N6 O6 S
Calculated formula	C12 H18 Co N6 O6 S
SMILES	c1ccn2C3n4ccc[n]4[Co]([n]12)([n]1cccn31)(OC)([OH]C)OS(=O)(=O)O
Title of publication	Cobalt complexes bearing scorpionate ligands: synthesis, characterization, cytotoxicity and DNA cleavage.
Authors of publication	Silva, Telma F. S.; Martins, Luísa M D R S; Guedes da Silva, M Fátima C; Fernandes, Alexandra R.; Silva, Ana; Borralho, Pedro M.; Santos, Susana; Rodrigues, Cecília M P; Pombeiro, Armando J. L.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	41
Pages of publication	12888 - 12897
a	7.8225 ± 0.0006 Å
b	12.4161 ± 0.001 Å
c	17.4883 ± 0.0015 Å
α	90°
β	93.384 ± 0.005°
γ	90°
Cell volume	1695.6 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1414
Weighted residual factors for all reflections included in the refinement	0.1513
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
180005 (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 7/02/99.	7029947.cif
111037	2014-04-20	cif/ Adding structures of 7029947, 7029948 via cif-deposit CGI script.	7029947.cif