Crystallography Open Database

Information card for entry 4130353

Preview

Coordinates	4130353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 Cl Dy N4 O2
Calculated formula	C28 H28 Cl Dy N4 O2
SMILES	c1c2C[N]34CC[N]56[Dy]4(Oc4c(C3)cccc4)([n]2ccc1)([n]1ccccc1C5)(Oc1c(C6)cccc1)Cl
Title of publication	A Stable Pentagonal Bipyramidal Dy(III) Single-Ion Magnet with a Record Magnetization Reversal Barrier over 1000 K.
Authors of publication	Liu, Jiang; Chen, Yan-Cong; Liu, Jun-Liang; Vieru, Veacheslav; Ungur, Liviu; Jia, Jian-Hua; Chibotaru, Liviu F.; Lan, Yanhua; Wernsdorfer, Wolfgang; Gao, Song; Chen, Xiao-Ming; Tong, Ming-Liang
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	16
Pages of publication	5441 - 5450
a	8.7031 ± 0.0005 Å
b	17.1806 ± 0.0009 Å
c	16.9926 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2540.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0653
Weighted residual factors for all reflections included in the refinement	0.0686
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
240816 (current)	2019-11-25	cif/ Adding structures of 4130353 via cif-deposit CGI script.	4130353.cif