Crystallography Open Database

Information card for entry 1530691

Preview

Coordinates	1530691.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(sIMes)2CoCl
Formula	C42 H52 Cl Co N4
Calculated formula	C42 H52 Cl Co N4
SMILES	[Co](Cl)(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Observation of the single-ion magnet behavior of d8ions on two-coordinate Co(i)‒NHC complexes
Authors of publication	Meng, Yin-Shan; Mo, Zhenbo; Wang, Bing-Wu; Zhang, Yi-Quan; Deng, Liang; Gao, Song
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	12
Pages of publication	7156
a	23.591 ± 0.002 Å
b	10.436 ± 0.0011 Å
c	15.7392 ± 0.0016 Å
α	90°
β	101.118 ± 0.002°
γ	90°
Cell volume	3802.2 ± 0.6 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0889
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1461
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1530691.cif
170955	2015-12-09	cif/ Updating files of 1530691, 1530692, 1530693 Original log message: Adding full bibliography for 1530691--1530693.cif.	1530691.cif
155857	2015-09-11	cif/ Adding structures of 1530691, 1530692, 1530693 via cif-deposit CGI script.	1530691.cif