Crystallography Open Database

Information card for entry 7051740

Preview

Coordinates	7051740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H48 N9 Nd O14 Zn2
Calculated formula	C54 H48 N9 Nd O14 Zn2
SMILES	[Nd]12345([O]6[Zn]78([O]1c1c(C=[N]7c7c([N]8=Cc8c6cccc8)cccc7)cccc1)[n]1ccccc1)([O]1[Zn]67([O]2c2c(C=[N]6c6c(cccc6)[N]7=Cc6c1cccc6)cccc2)[n]1ccccc1)(ON(=[O]4)=O)([O]=N(=O)O3)[O]=N(=O)O5.C(OCC)C
Title of publication	Hetero-trinuclear near-infrared (NIR) luminescent Zn2Ln complexes from Salen-type Schiff-base ligands
Authors of publication	Bi, Weiyu; Wei, Tao; Lü, Xingqiang; Hui, Yani; Song, Jirong; Zhao, Shunsheng; Wong, Wai-Kwok; Jones, Richard A.
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	11
Pages of publication	2326
a	14.654 ± 0.004 Å
b	19.038 ± 0.005 Å
c	19.859 ± 0.007 Å
α	90°
β	97.99 ± 0.008°
γ	90°
Cell volume	5487 ± 3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0807
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	0.874
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
180071 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/17.	7051740.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051740.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051740.cif
1161	2010-05-08	cif/7/ Adding data from New-J-Chem-2009/.	7051740.cif