Crystallography Open Database

Information card for entry 4348898

Preview

Coordinates	4348898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 Dy N7 O12
Calculated formula	C12 H20 Dy N7 O12
SMILES	c1cccc2C(N)=[N]3[Dy]4([n]12)(ON(=[O]4)=O)(OC(=N3)c1cccnc1)([OH2])([OH2])([OH2])[OH2].N(=O)(=O)[O-].O
Title of publication	Fine-Tuning of the Coordination Environment To Regulate the Magnetic Behavior in Solvent/Anion-Dependent Dy<sup>III</sup> Compounds: Synthesis, Structure, Magnetism, and Ab Initio Calculations.
Authors of publication	Sun, Lin; Zhang, Sheng; Qiao, Chengfang; Chen, Sanping; Yin, Bing; Wang, Wenyuan; Wei, Qing; Xie, Gang; Gao, Shengli
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	20
Pages of publication	10587 - 10596
a	7.6971 ± 0.0009 Å
b	20.91 ± 0.003 Å
c	13.1939 ± 0.0015 Å
α	90°
β	101.94 ± 0.002°
γ	90°
Cell volume	2077.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0465
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
233476 (current)	2019-11-23	cif/ Adding structures of 4348898 via cif-deposit CGI script.	4348898.cif