Crystallography Open Database

Information card for entry 7213691

Preview

Coordinates	7213691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H25 Cl3 Er N3 O7
Calculated formula	C36 H23 Cl3 Er N3 O7
SMILES	[Er]1234([O]=C(O2)c2ccc(cc2)Cl)([O]=C(O1)c1ccc(cc1)Cl)([n]1c(c2[n]3c(ccc2)c2[n]4cccc2)cccc1)([OH2])OC(=O)c1ccc(Cl)cc1
Title of publication	A series of Ln-p-chlorobenzoic acid‒terpyridine complexes: lanthanide contraction effects, supramolecular interactions and luminescent behavior
Authors of publication	Carter, Korey P.; Pope, Simon J. A.; Cahill, Christopher L.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	10
Pages of publication	1873
a	8.7004 ± 0.0018 Å
b	13.066 ± 0.003 Å
c	14.779 ± 0.003 Å
α	100.219 ± 0.003°
β	97.697 ± 0.003°
γ	92.384 ± 0.003°
Cell volume	1634.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0785
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation probe	x-ray
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
180467 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/36.	7213691.cif
105154	2014-03-11	cif/ Adding structures of 7213681, 7213682, 7213683, 7213684, 7213685, 7213686, 7213687, 7213688, 7213689, 7213690, 7213691, 7213692, 7213693, 7213694, 7213695 via cif-deposit CGI script.	7213691.cif