Crystallography Open Database

Information card for entry 7044618

Preview

Coordinates	7044618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H58 Gd2 N4 O12
Calculated formula	C64 H58 Gd2 N4 O12
SMILES	c12c3cccc1C=[N]1c4ccccc4O[Gd]4561([O]2[Gd]127([O]3C)([N](=Cc3c(c(ccc3)[O]6C)[O]51)c1ccccc1O2)(OC(=CC(=[O]7)c1ccccc1)c1ccccc1)[O]=CN(C)C)(OC(=CC(=[O]4)c1ccccc1)c1ccccc1)[O]=CN(C)C
Title of publication	Crystal structures and magnetic properties of two series of phenoxo-O bridged dinuclear Ln2 (Ln = Gd, Tb, Dy) complexes
Authors of publication	Machata, Marek; Herchel, Radovan; Nemec, Ivan; Travnicek, Zdenek
Journal of publication	Dalton Transactions
Year of publication	2017
a	11.2606 ± 0.0013 Å
b	15.9046 ± 0.0015 Å
c	15.5822 ± 0.0017 Å
α	90°
β	96.903 ± 0.005°
γ	90°
Cell volume	2770.5 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0511
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0592
Weighted residual factors for all reflections included in the refinement	0.0632
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
202512 (current)	2017-11-02	cif/ Adding structures of 7044615, 7044616, 7044617, 7044618, 7044619, 7044620 via cif-deposit CGI script.	7044618.cif