Crystallography Open Database

Information card for entry 4347492

Preview

Coordinates	4347492.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H55 Br2 Cl Dy N6 O12 Zn2
Calculated formula	C36 H53 Br2 Cl Dy N6 O12 Zn2
Title of publication	Effect of Ligand Substitution around the Dy(III) on the SMM Properties of Dual-Luminescent Zn-Dy and Zn-Dy-Zn Complexes with Large Anisotropy Energy Barriers: A Combined Theoretical and Experimental Magnetostructural Study.
Authors of publication	Costes, Jean Pierre; Titos-Padilla, Silvia; Oyarzabal, Itziar; Gupta, Tulika; Duhayon, Carine; Rajaraman, Gopalan; Colacio, Enrique
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	9
Pages of publication	4428 - 4440
a	8.39264 ± 0.00012 Å
b	29.4811 ± 0.0005 Å
c	20.2037 ± 0.0003 Å
α	90°
β	93.7377 ± 0.0013°
γ	90°
Cell volume	4988.25 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
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	0.0828
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for all reflections	0.0737
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0616
Goodness-of-fit parameter for all reflections included in the refinement	1.0853
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
232340 (current)	2019-11-23	cif/ Adding structures of 4347492 via cif-deposit CGI script.	4347492.cif