Crystallography Open Database

Information card for entry 4312235

Preview

Coordinates	4312235.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H44 Cu2 Mg N4 O15
Calculated formula	C22 H44 Cu2 Mg N4 O15
SMILES	c12ccccc1C(=O)N1[Cu]3(O2)OCC[NH]3CC1.[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.c12ccccc1C(=O)N1CC[NH]3[Cu]1(O2)OCC3.O
Title of publication	Unprecedented (Cu2Ln)n Complexes (Ln = Gd3+, Tb3+): A New "Single Chain Magnet"
Authors of publication	Jean-Pierre Costes; Juan Modesto Clemente-Juan; Françoise Dahan; Julie Milon
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	8200 - 8202
a	20.336 ± 0.0018 Å
b	9.899 ± 0.0008 Å
c	15.4056 ± 0.0013 Å
α	90°
β	91.927 ± 0.01°
γ	90°
Cell volume	3099.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0409
Weighted residual factors for all reflections included in the refinement	0.0413
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
179161 (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 4/31/22.	4312235.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312235.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312235.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.	4312235.cif
3740	2010-11-17	../uploads/cif-deposit/cod/cif Adding structures of 4312235 via cif-deposit CGI script.	4312235.cif