Crystallography Open Database

Information card for entry 7053699

Preview

Coordinates	7053699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H46 Er2 N4 O12
Calculated formula	C66 H46 Er2 N4 O12
SMILES	c1ccc2c3[n]1[Er]1456([O]=C(O[Er]78([n]9cccc%10c9c9c(cc%10)ccc[n]79)([O]=C(O8)c7ccccc7)([O]=C(O5)c5ccccc5)(OC(=[O]6)c5ccccc5)[O]=C(O4)c4ccccc4)c4ccccc4)([n]4c3c(cc2)ccc4)[O]=C(O1)c1ccccc1
Title of publication	Crystal structure and near-infrared luminescence properties of novel binuclear erbium and erbium?ytterbium cocrystalline complexes
Authors of publication	Song, Limei; Wang, Qi; Tang, Daihua; Liu, Xinhou; Zhen, Zhen
Journal of publication	New Journal of Chemistry
Year of publication	2007
Journal volume	31
Journal issue	4
Pages of publication	506
a	10.7122 ± 0.0009 Å
b	11.9131 ± 0.001 Å
c	12.4072 ± 0.001 Å
α	105.252 ± 0.002°
β	93.448 ± 0.002°
γ	113.481 ± 0.002°
Cell volume	1376.5 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7053699.cif
96560	2014-01-29	cif/ Adding structures of 7053699 via cif-deposit CGI script.	7053699.cif