Crystallography Open Database

Information card for entry 7043035

Preview

Coordinates	7043035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 Cl2 Co I2 N3
Calculated formula	C27 H31 Cl2 Co I2 N3
SMILES	[Co]12(I)(I)[n]3c(C(=[N]2c2c(cccc2C)C)C)cccc3C(=[N]1c1c(cccc1C)C)C.ClCCCl
Title of publication	Determination of Zero-Field Splittings in Co2+ Halides Complexes with Magnetic and Far-IR Measurements
Authors of publication	Liu, Jia-Jia; Meng, Yin-Shan; Hlavička, Ivo; Orlita, Milan; Jiang, ShangDa; Wang, Bing-Wu; Gao, Song
Journal of publication	Dalton Trans.
Year of publication	2017
a	12.5631 ± 0.0006 Å
b	18.9466 ± 0.0006 Å
c	13.453 ± 0.0005 Å
α	90°
β	109.094 ± 0.005°
γ	90°
Cell volume	3026 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
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	0.0544
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0851
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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