Crystallography Open Database

Information card for entry 1568784

Preview

Coordinates	1568784.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	complex2
Formula	C22 H28 Cl Cu Gd N6 O10
Calculated formula	C22 H28 Cl Cu Gd N6 O10
SMILES	[Gd]1234([O]5[Cu]67(Cl)[O]1c1c([O]3C)cccc1C=[N]6CC[N]7=Cc1c5c([O]4C)ccc1)(ON(=[O]2)=O)([OH]C)([OH2])N=C=NC#N.OC
Title of publication	Self-Assembly Heterometallic Cu-Ln Complexes: Synthesis, Crystal Structures and Magnetic Characterization
Authors of publication	Zhang, Shaoliang; Du, Ruili; Fan, Xiufang; Zhao, Xinhua; Wang, Yanlan; Li, Shanshan
Journal of publication	Crystals
Year of publication	2023
Journal volume	13
Journal issue	3
Pages of publication	535
a	8.8191 ± 0.0007 Å
b	16.5598 ± 0.0014 Å
c	20.0787 ± 0.0018 Å
α	90°
β	91.748 ± 0.002°
γ	90°
Cell volume	2931 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1819
Residual factor for significantly intense reflections	0.0822
Weighted residual factors for significantly intense reflections	0.1644
Weighted residual factors for all reflections included in the refinement	0.2086
Goodness-of-fit parameter for all reflections included in the refinement	0.788
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
282350 (current)	2023-04-04	cif/ Adding structures of 1568784 via cif-deposit CGI script.	1568784.cif