Crystallography Open Database

Information card for entry 1543310

Preview

Coordinates	1543310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.75 H27.5 Dy N12 Na O5.25
Calculated formula	C42.75 H27.5 Dy N12 Na O5.25
SMILES	c1cc(c2c3c(c(cn2)C#N)O[Dy]457([n]13)(Oc1c(cnc2c(cc[n]4c12)C)C#N)([n]1ccc(c3c1c(O5)c(cn3)C#N)C)Oc1c(cnc2c(cc[n]7c12)C)C#N)C.C(=O)(C)C.[Na+].OC
Title of publication	Thermostability and photoluminescence of Dy(iii) single-molecule magnets under a magnetic field
Authors of publication	Bi, Ye; Chen, Cheng; Zhao, Yi-Fang; Zhang, Yi-Quan; Jiang, Shang-Da; Wang, Bing-Wu; Han, Jun-Bo; Sun, Jun-Liang; Bian, Zu-Qiang; Wang, Zhe-Ming; Gao, Song
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	8
Pages of publication	5020
a	19.0396 ± 0.0003 Å
b	20.9444 ± 0.0003 Å
c	20.8471 ± 0.0004 Å
α	90°
β	93.561 ± 0.002°
γ	90°
Cell volume	8297.2 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
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	0.0677
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
282761 (current)	2023-04-20	cif/1 Fixing some Z values and formulae	1543310.cif
185153	2016-08-07	cif/ Updating files of 1543310, 1543311, 1543312, 1543313, 1543314 Original log message: Adding full bibliography for 1543310--1543314.cif.	1543310.cif
182915	2016-05-13	cif/ Adding structures of 1543310, 1543311, 1543312, 1543313, 1543314 via cif-deposit CGI script.	1543310.cif