Crystallography Open Database

Information card for entry 7222488

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Structure parameters

Common name	[Cu2(L-Me-O)(dca)2](PF6).2MeCN
Formula	C41 H39 Cu2 F6 N14 O P
Calculated formula	C41 H39 Cu2 F6 N14 O P
SMILES	[Cu]123([O]4[Cu]56([N](Cc7c4c(cc(c7)C)C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)(Cc1[n]5cccc1)Cc1[n]6cccc1)N=C=NC#N)N=C=NC#N.N#CC.N#CC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Synthesis, structure and magnetic characterization of dinuclear copper(II) complexes bridged by bicompartmental phenolate
Authors of publication	Massoud, Salah S.; Junk, Thomas; Louka, Febee R.; Herchel, Radovan; Travnicek, Zdenek; Fischer, Roland; Mautner, Franz Andreas
Journal of publication	RSC Adv.
Year of publication	2015
a	16.2326 ± 0.0005 Å
b	12.0277 ± 0.0004 Å
c	21.832 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4262.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	0.92
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7222488.cif
161231	2015-10-09	cif/ Adding structures of 7222484, 7222485, 7222486, 7222487, 7222488 via cif-deposit CGI script.	7222488.cif