Crystallography Open Database

Information card for entry 1552220

Preview

Coordinates	1552220.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(3,4,5,6-tetrabromocatecholato)-(tris(6-methyl-2-pyridylmethyl)amine)-cobalt(II):zinc(II)
Formula	C27 H24 Br4 Co0.06 N4 O2 Zn0.94
Calculated formula	C27 H24 Br4 Co0.061 N4 O2 Zn0.939
SMILES	c12c(c(c(c(c1Br)Br)Br)Br)O[Zn]134([N](Cc5[n]1c(ccc5)C)(Cc1[n]3c(ccc1)C)Cc1[n]4c(C)ccc1)O2
Title of publication	Single-ion anisotropy and exchange coupling in cobalt(ii)-radical complexes: insights from magnetic and ab initio studies
Authors of publication	Gransbury, Gemma K.; Boulon, Marie-Emmanuelle; Mole, Richard A.; Gable, Robert W.; Moubaraki, Boujemaa; Murray, Keith S.; Sorace, Lorenzo; Soncini, Alessandro; Boskovic, Colette
Journal of publication	Chemical Science
Year of publication	2019
a	11.306 ± 0.0002 Å
b	13.5277 ± 0.0002 Å
c	18.5746 ± 0.0003 Å
α	90°
β	92.55 ± 0.001°
γ	90°
Cell volume	2838.06 ± 0.08 Å³
Cell temperature	130 ± 0.1 K
Ambient diffraction temperature	130 ± 0.1 K
Number of distinct elements	7
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	0.0255
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0622
Weighted residual factors for all reflections included in the refinement	0.0634
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
217516 (current)	2019-08-14	cif/ Adding structures of 1552215, 1552216, 1552217, 1552218, 1552219, 1552220, 1552221, 1552222 via cif-deposit CGI script.	1552220.cif