Crystallography Open Database

Information card for entry 1564061

Preview

Coordinates	1564061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H41 Cu F30 N6 O16 Tb
Calculated formula	C51 H41 Cu F30 N6 O16 Tb
SMILES	[Tb]123([O]=C(C=C(O3)C(F)(F)F)C(F)(F)F)(ON3C(=N(=O)C(C3(C)C)(C)C)c3c[n]([Cu]45(OC(=CC(=[O]4)C(F)(F)F)C(F)(F)F)(OC(=CC(=[O]5)C(F)(F)F)C(F)(F)F)[n]4cc(OC)cc(c4)C4N(O[Tb]567([O]=C(C=C(O7)C(F)(F)F)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O6)C(F)(F)F)(OC(=CC(=[O]5)C(F)(F)F)C(F)(F)F)ON5C(=N(=O)C(C5(C)C)(C)C)c5c[n]([Cu]67(OC(=CC(=[O]7)C(F)(F)F)C(F)(F)F)OC(=CC(=[O]6)C(F)(F)F)C(F)(F)F)cc(OC)c5)C(C(N=4=O)(C)C)(C)C)cc(OC)c3)([O]=C(C(F)(F)F)C=C(O2)C(F)(F)F)(OC(=CC(=[O]1)C(F)(F)F)C(F)(F)F)ON1C(=N(=O)C(C1(C)C)(C)C)c1cncc(OC)c1
Title of publication	Structure changes from radical-3d ring dimer to radical-3d-4f 1D chain with different magnetic properties
Authors of publication	Hu, Peng; Wu, Yan-Ni; Zhao, Yan-Hua; Cao, Jiang-Fei; Lai, Jia-Long; Ma, Dan-Yu; Zhu, Li-Li; Xiao, Feng-Ping
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	512
Pages of publication	119867
a	30.634 ± 0.004 Å
b	10.4037 ± 0.0016 Å
c	22.235 ± 0.003 Å
α	90°
β	108.812 ± 0.003°
γ	90°
Cell volume	6707.9 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0728
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.2026
Weighted residual factors for all reflections included in the refinement	0.2074
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
267396 (current)	2021-07-08	cif/ Adding structures of 1564061 via cif-deposit CGI script.	1564061.cif