Crystallography Open Database

Information card for entry 7118045

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Coordinates	7118045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H53 B Cl Co N S3
Calculated formula	C39 H53 B Cl Co N S3
SMILES	C1C[S](C(C)C)[Co]23([N]1(CC[S]2C(C)C)CC[S]3C(C)C)Cl.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Tuning the Ising-type anisotropy in trigonal bipyramidal Co(ii) complexes.
Authors of publication	Shao, Feng; Cahier, Benjamin; Guihéry, Nathalie; Rivière, Eric; Guillot, Régis; Barra, Anne-Laure; Lan, Yanhua; Wernsdorfer, Wolfgang; Campbell, Victoria E.; Mallah, Talal
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	92
Pages of publication	16475 - 16478
a	11.5577 ± 0.0005 Å
b	18.1837 ± 0.0008 Å
c	18.2006 ± 0.0008 Å
α	97.507 ± 0.002°
β	92.728 ± 0.002°
γ	92.84 ± 0.002°
Cell volume	3782 ± 0.3 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0846
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
170148 (current)	2015-11-07	cif/ Adding structures of 7118045 via cif-deposit CGI script.	7118045.cif