Crystallography Open Database

Information card for entry 7116575

Preview

Coordinates	7116575.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 Br2 Co N5 S
Calculated formula	C15 H13 Br2 Co N5 S
SMILES	Br[Co](Br)(Sc1nn([n+](n1)c1ccccc1)c1ccccc1)[N]#CC
Title of publication	A synthetic strategy for switching the single ion anisotropy in tetrahedral Co(II) complexes
Authors of publication	Shefali Vaidya; Apoorva Upadhyay; Saurabh Kumar Singh; Tulika Gupta; Subrata Tewary; Stuart K. Langley; James P. S. Walsh; Keith S. Murray; Gopalan Rajaraman; Maheswaran Shanmugam
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	3739
a	8.441 ± 0.007 Å
b	9.015 ± 0.008 Å
c	13.725 ± 0.013 Å
α	77.19 ± 0.04°
β	80.64 ± 0.05°
γ	68.94 ± 0.04°
Cell volume	946.4 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1005
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.1484
Weighted residual factors for all reflections included in the refinement	0.1626
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180279 (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 7/11/65.	7116575.cif
132072	2015-02-19	cif/ Adding structures of 7116572, 7116573, 7116574, 7116575 via cif-deposit CGI script.	7116575.cif