Crystallography Open Database

Information card for entry 4349010

Preview

Coordinates	4349010.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound3b
Formula	C46 H48 Gd2 N2 O14
Calculated formula	C46 H46 Gd2 N2 O14
SMILES	c12c3cccc2[O](C)[Gd]2456([O]1[Gd]178([N](=Cc9cccc(OC)c9O1)c1ccccc1O7)([O]3C)(OC)[O](C)c1c(c(ccc1)[O]5C)[O]48)([N](=Cc1cccc(OC)c1O6)c1ccccc1O2)OC
Title of publication	Influence of Tuned Linker Functionality on Modulation of Magnetic Properties and Relaxation Dynamics in a Family of Six Isotypic Ln<sub>2</sub> (Ln = Dy and Gd) Complexes.
Authors of publication	Mukherjee, Soumya; Lu, Jingjing; Velmurugan, Gunasekaran; Singh, Shweta; Rajaraman, Gopalan; Tang, Jinkui; Ghosh, Sujit K.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	21
Pages of publication	11283 - 11298
a	8.601 ± 0.002 Å
b	20.178 ± 0.004 Å
c	25.138 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4362.7 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	0.794
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
233541 (current)	2019-11-23	cif/ Adding structures of 4349010 via cif-deposit CGI script.	4349010.cif