Crystallography Open Database

Information card for entry 1515910

Preview

Coordinates	1515910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H30 Cl2 N4 O4 Zn
Calculated formula	C12 H30 Cl2 N4 O4 Zn
SMILES	[Zn]123(Cl)[N](CC[N]1(C)C)(CC[N]2(C)C)CC[N]3(C)C.Cl(=O)(=O)(=O)[O-]
Title of publication	Ising-type magnetic anisotropy and single molecule magnet behaviour in mononuclear trigonal bipyramidal Co(ii) complexes
Authors of publication	Ruamps, Renaud; Batchelor, Luke J.; Guillot, Régis; Zakhia, Georges; Barra, Anne-Laure; Wernsdorfer, W.; Guihéry, Nathalie; Mallah, Talal
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	9
Pages of publication	3418
a	9.9025 ± 0.0003 Å
b	9.9025 ± 0.0003 Å
c	33.1835 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	2818.01 ± 0.16 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515910.cif
121571	2014-08-08	cif/ Updating files of 1515908, 1515909, 1515910 Original log message: Adding full bibliography for 1515908--1515910.cif.	1515910.cif
112436	2014-05-01	cif/ Adding structures of 1515908, 1515909, 1515910 via cif-deposit CGI script.	1515910.cif