Crystallography Open Database

Information card for entry 7202966

7202965 << 7202966 >> 7202967

Preview

Coordinates	7202966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H58 Gd2 N8 O20 S4
Calculated formula	C68 H54 Gd2 N8 O20 S4
SMILES	c1ccc2ccc3ccc[n]4c3c2[n]1[Gd]124([n]3cccc4c3c3[n]1cccc3cc4)([OH][Gd]14([n]3cccc5ccc6ccc[n]1c6c35)([n]1cccc3ccc5ccc[n]4c5c13)([OH]2)(OS(=O)(=O)c1cc2cc(S(=O)(=O)[O-])ccc2cc1)[OH2])(OS(=O)(=O)c1cc2c(cc1)ccc(S(=O)(=O)[O-])c2)[OH2].O.O.O.O
Title of publication	Arenedisulfonate‒lanthanide supramolecular architectures with phenanthroline as a co-ligand: syntheses and structures
Authors of publication	Zhao, Jiong-Peng; Hu, Bo-Wen; Liu, Fu-Chen; Hu, Xin; Zeng, Yong-Fei; Bu, Xian-He
Journal of publication	CrystEngComm
Year of publication	2007
Journal volume	9
Journal issue	10
Pages of publication	902
a	10.6498 ± 0.0013 Å
b	12.6501 ± 0.0016 Å
c	13.682 ± 0.002 Å
α	84.05 ± 0.003°
β	68.256 ± 0.002°
γ	75.975 ± 0.002°
Cell volume	1660.9 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0538
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1154
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180360 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/29.	7202966.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202966.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202966.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7202966.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7202966.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7202966.cif