Crystallography Open Database

Information card for entry 1514766

Preview

Coordinates	1514766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H78 Br6 Dy N9 O14 Zn2
Calculated formula	C58 H76.5 Br6 Dy N9 O13.25 Zn2
SMILES	[Dy]1234(Oc5ccc(Br)cc5C[NH]5[Zn]6789[N](CC5)(CC[NH]7Cc5c([O]18)ccc(Br)c5)CC[NH]6Cc1c([O]29)ccc(Br)c1)(Oc1ccc(Br)cc1C[NH]1[Zn]2567[N](CC1)(CC[NH]5Cc1c([O]36)ccc(Br)c1)CC[NH]2Cc1c([O]47)ccc(Br)c1)[OH]C.O.N(=O)(=O)[O-].OC.OC.OC
Title of publication	Switching the anisotropy barrier of a single-ion magnet by symmetry change from quasi-D5h to quasi-Oh
Authors of publication	Liu, Jun-Liang; Chen, Yan-Cong; Zheng, Yan-Zhen; Lin, Wei-Quan; Ungur, Liviu; Wernsdorfer, Wolfgang; Chibotaru, Liviu F.; Tong, Ming-Liang
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	8
Pages of publication	3310
a	22.0395 ± 0.0005 Å
b	16.0165 ± 0.0004 Å
c	39.3819 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	13901.6 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1014
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.2161
Weighted residual factors for all reflections included in the refinement	0.2339
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514766.cif
110255	2014-04-18	cif/ Adding structures of 1514766, 1514767, 1514768 via cif-deposit CGI script.	1514766.cif