Crystallography Open Database

Information card for entry 1530692

Preview

Coordinates	1530692.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Co(sMes)2][BPh4]
Formula	C66 H72 B Co N4
Calculated formula	C66 H72 B Co N4
SMILES	[Co](=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
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	29.581 ± 0.003 Å
b	11.9267 ± 0.0011 Å
c	32.317 ± 0.003 Å
α	90°
β	101.11 ± 0.002°
γ	90°
Cell volume	11187.9 ± 1.9 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0969
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.1669
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
170955 (current)	2015-12-09	cif/ Updating files of 1530691, 1530692, 1530693 Original log message: Adding full bibliography for 1530691--1530693.cif.	1530692.cif
155857	2015-09-11	cif/ Adding structures of 1530691, 1530692, 1530693 via cif-deposit CGI script.	1530692.cif