Crystallography Open Database

Information card for entry 1559075

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Structure parameters

Chemical name	Diaquabis(4-ferrocenyl-1,1,1-trifluoro-4-oxobutan-2-olato)cobalt(II)
Formula	C28 H24 Co F6 Fe2 O6
Calculated formula	C28 H24 Co F6 Fe2 O6
SMILES	[Fe]12345678([c]9([cH]2[cH]4[cH]3[cH]19)C1=CC(=[O][Co]2(O1)([OH2])(OC(=CC(=[O]2)C(F)(F)F)[c]12[Fe]349%10%11%12%13([cH]%14[cH]%11[cH]%12[cH]9[cH]%10%14)[cH]([cH]24)[cH]%13[cH]13)[OH2])C(F)(F)F)[cH]1[cH]5[cH]6[cH]8[cH]71
Title of publication	Diaquabis(4-ferrocenyl-1,1,1-trifluoro-4-oxobutan-2-olato)cobalt(II)
Authors of publication	Wang, Shujing; Han, Heguo; Han, Yuyang
Journal of publication	IUCrData
Year of publication	2020
Journal volume	5
Journal issue	9
Pages of publication	x201240
a	7.725 ± 0.003 Å
b	12.721 ± 0.003 Å
c	14.609 ± 0.004 Å
α	70.67 ± 0.03°
β	82.88 ± 0.03°
γ	80.46 ± 0.03°
Cell volume	1332.3 ± 0.8 Å³
Cell temperature	298.15 K
Ambient diffraction temperature	298.15 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	0.07
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
256389 (current)	2020-09-12	cif/ hkl/ Adding structures of 1559075 via cif-deposit CGI script.	1559075.cif 1559075.hkl