Crystallography Open Database

Information card for entry 4348980

Preview

Coordinates	4348980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C110 H128 Cu4 N5 O16 Tb
Calculated formula	C110 H48 Cu4 N5 O16 Tb
SMILES	[Tb]1234([O]5[Cu]6(Oc7cc8ccccc8cc57)[O]1c1c(O6)cc5ccccc5c1)([O]1[Cu]5([O]4c4cc6c(cccc6)cc4O5)Oc4c1cc1c(c4)cccc1)([O]1[Cu]4([O]2c2cc5ccccc5cc2O4)Oc2c1cc1c(c2)cccc1)[O]1[Cu]2(Oc4c1cc1c(c4)cccc1)Oc1c([O]32)cc2c(c1)cccc2.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
Title of publication	‘All three-in-one’: ferromagnetic interactions, single-molecule magnetism and magnetocaloric properties in a new family of [Cu4Ln] (LnIII = Gd, Tb, Dy) clusters
Authors of publication	Richardson, Paul; Alexandropoulos, Dimitris I.; Cunha-Silva, Luís; Lorusso, Giulia; Evangelisti, Marco; Tang, Jinkui; Stamatatos, Theocharis C.
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	10
Pages of publication	945
a	30.3009 ± 0.0019 Å
b	30.3009 ± 0.0019 Å
c	23.5735 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	21644 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1641
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
233523 (current)	2019-11-23	cif/ Adding structures of 4348979, 4348980 via cif-deposit CGI script.	4348980.cif