Crystallography Open Database

Information card for entry 7012154

Preview

Coordinates	7012154.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Cu2(C44H56O2N4)2(BF4)][BF4]3.1.5MeOH.1.5(Et2O).625H2O
Formula	C95.5 H134 B4 Cu2 F16 N8 O7.63
Calculated formula	C95.5 H134 B4 Cu2 F16 N8 O7.625
Title of publication	Transport of metal salts; encapsulation of anions in dinuclear Cu(ii) complexes [Cu2L2SO4]SO4 and [Cu2L2BF4](BF4)3, where L = 2,2???-[1,6-hexanediylbis[(methylimino)methylene]]bis[4-tert-butyl-6-(phenylazomethinyl)phenol]
Authors of publication	Plieger, Paul G.; Parsons, Simon; Parkin, Andy; Tasker, Peter A.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2002
Journal issue	21
Pages of publication	3928
a	13.636 ± 0.003 Å
b	18.598 ± 0.004 Å
c	22.746 ± 0.005 Å
α	90.04 ± 0.003°
β	106.749 ± 0.003°
γ	101.869 ± 0.003°
Cell volume	5395 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1437
Residual factor for significantly intense reflections	0.1059
Weighted residual factors for significantly intense reflections	0.3075
Weighted residual factors for all reflections included in the refinement	0.328
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7012154.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012154.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012154.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.	7012154.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012154.cif