Crystallography Open Database

Information card for entry 7007692

Preview

Coordinates	7007692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H52 Cu4 F24 N4 O16
Calculated formula	C40 H52 Cu4 F24 N4 O16
SMILES	[C@@]12(C(F)(F)F)[O]3[Cu]456([O]7[C@@](C(F)(F)F)(O1)CC(C2)(C(F)(F)F)[O]12[Cu]8([O]9[C@@]%10(CC%11(C[C@](C(F)(F)F)([O]8[Cu]351([O]4%11[Cu]6729OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)O%10)C(F)(F)F)C(F)(F)F)([O]=CN(CC)CC)[O]=CN(CC)CC)([O]=CN(CC)CC)[O]=CN(CC)CC
Title of publication	Double half-cubane copper(II) complexes available from copper(II) 1,1,1,5,5,5-hexafluoropentane-2,4-dionate dissolved in formamides.
Authors of publication	Morishita, Yasuhiko; Kogane, Tamizo; Nogami, Takashi; Ishida, Takayuki
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	37
Pages of publication	4438 - 4443
a	10.1392 ± 0.0004 Å
b	22.3013 ± 0.0012 Å
c	12.6048 ± 0.0005 Å
α	90°
β	93.4866 ± 0.0012°
γ	90°
Cell volume	2844.9 ± 0.2 Å³
Cell temperature	100 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for all reflections included in the refinement	0.0572
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	7007692.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007692.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007692.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007692.cif