Crystallography Open Database

Information card for entry 1565564

Preview

Coordinates	1565564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H40 N3 O4 S2 Tb
Calculated formula	C47 H40 N3 O4 S2 Tb
SMILES	[Tb]1234([S]=C(S1)N(CC)CC)([O]=C(c1ccccc1)C=C(O2)c1ccccc1)(OC(=CC(=[O]3)c1ccccc1)c1ccccc1)[n]1cccc2ccc3c([n]4ccc3)c12
Title of publication	Bifunctional sulfur-ligated erbium complex: Crystal structure, magnetic and luminescent properties
Authors of publication	Liu, Bin; Jin, Hong; Kuang, Ze-An; Chen, Xin; Meng, Yin-Shan; Lin, Shijing; Liu, Shan-Shan
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	501
Pages of publication	119297
a	12.0674 ± 0.0002 Å
b	20.5884 ± 0.0003 Å
c	17.6815 ± 0.0003 Å
α	90°
β	106.864 ± 0.002°
γ	90°
Cell volume	4204.03 ± 0.13 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 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	0.0348
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.0629
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
271135 (current)	2021-12-06	cif/ Adding structures of 1565564 via cif-deposit CGI script.	1565564.cif