Crystallography Open Database

Information card for entry 2103756

Preview

Coordinates	2103756.cif
Original IUCr paper	HTML

Structure parameters

Common name	tris-[bis-(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)]-bis [m-4-methylpyrimidine-N1:N3]
Chemical name	tris-[bis-(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)]-bis [m-4-methylpyrimidine-N1:N3]
Formula	C40 H18 Cu3 F36 N4 O12
Calculated formula	C40 H18 Cu3 F36 N4 O12
SMILES	c1[n]([Cu]23(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)[O]=C(C=C(O3)C(F)(F)F)C(F)(F)F)ccc(C)[n]1[Cu]12(OC(=CC(=[O]1)C(F)(F)F)C(F)(F)F)([n]1c[n](ccc1C)[Cu]13(OC(=CC(=[O]1)C(F)(F)F)C(F)(F)F)[O]=C(C=C(O3)C(F)(F)F)C(F)(F)F)OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F
Title of publication	Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions
Authors of publication	Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko
Journal of publication	Acta Crystallographica Section B
Year of publication	2001
Journal volume	57
Journal issue	6
Pages of publication	772 - 779
a	11.728 ± 0.004 Å
b	13.621 ± 0.005 Å
c	10.919 ± 0.002 Å
α	94.46 ± 0.03°
β	113.78 ± 0.02°
γ	65.02 ± 0.02°
Cell volume	1437.8 ± 0.9 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1201
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.1967
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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