Crystallography Open Database

Information card for entry 4340718

Preview

Coordinates	4340718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 Cl2 Co N6
Calculated formula	C20 H22 Cl2 Co N6
SMILES	[Co]12(Cl)(Cl)[n]3n(ccc3)c3[n]1c(n1[n]2ccc1)cc(c3)C#CCCCCC.N#CC
Title of publication	Single-Molecule Magnetism in a Pentacoordinate Cobalt(II) Complex Supported by an Antenna Ligand.
Authors of publication	Rajnák, Cyril; Titiš, Ján; Fuhr, Olaf; Ruben, Mario; Boča, Roman
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	16
Pages of publication	8200 - 8202
a	13.4069 ± 0.0005 Å
b	11.8836 ± 0.0004 Å
c	15.0811 ± 0.0006 Å
α	90°
β	114.32 ± 0.003°
γ	90°
Cell volume	2189.53 ± 0.15 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0274
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0671
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
179510 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/07.	4340718.cif
122906	2014-09-06	cif/ Updating files of 4340718 Original log message: Adding full bibliography for 4340718.cif.	4340718.cif
122019	2014-08-18	cif/ Adding structures of 4340718 via cif-deposit CGI script.	4340718.cif