Crystallography Open Database

Information card for entry 7023685

Preview

Coordinates	7023685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 F18 N2 O7 Tb
Calculated formula	C24 H16 F18 N2 O7 Tb
SMILES	[Tb]1234([O]=[N](c5[n]4cccc5)C(C)(C)C)(OC(=CC(=[O]1)C(F)(F)F)C(F)(F)F)(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F
Title of publication	Single-molecule magnet [Tb(hfac)3(2pyNO)] (2pyNO = t-butyl 2-pyridyl nitroxide) with a relatively high barrier of magnetization reversal.
Authors of publication	Murakami, Rina; Ishida, Takayuki; Yoshii, Shunsuke; Nojiri, Hiroyuki
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	38
Pages of publication	13968 - 13973
a	9.491 ± 0.003 Å
b	15.518 ± 0.005 Å
c	22.24 ± 0.005 Å
α	73.068 ± 0.011°
β	87.907 ± 0.012°
γ	88.39 ± 0.012°
Cell volume	3130.9 ± 1.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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 significantly intense reflections	0.048
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179941 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/36.	7023685.cif
90607	2013-11-18	cif/ Adding structures of 7023685 via cif-deposit CGI script.	7023685.cif