Crystallography Open Database

Information card for entry 4318730

Preview

Coordinates	4318730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H19 F18 Gd N3 O7
Calculated formula	C27 H19 F18 Gd N3 O7
SMILES	[Gd]1234([N]5=C([N](=O)C(C5(C)C)(C)C)c5[n]1cccc5)(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O3)C(F)(F)F)[O]=C(C(F)(F)F)C=C(O4)C(F)(F)F
Title of publication	Synthesis, Structures, and Magnetic and Optical Properties of a Series of Europium(III) and Gadolinium(III) Complexes with Chelating Nitronyl and Imino Nitroxide Free Radicals
Authors of publication	Christophe Lescop; Dominique Luneau; Paul Rey; Guillaume Bussière; Christian Reber
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	5566 - 5574
a	9.4053 ± 0.0005 Å
b	31.3293 ± 0.0016 Å
c	12.1898 ± 0.0006 Å
α	90°
β	98.461 ± 0.001°
γ	90°
Cell volume	3552.8 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0563
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1783
Weighted residual factors for all reflections included in the refinement	0.1809
Goodness-of-fit parameter for all reflections included in the refinement	1.479
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
179267 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/87.	4318730.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318730.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318730.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4318730.cif
15451	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318730 via cif-deposit CGI script.	4318730.cif