Crystallography Open Database

Information card for entry 7219442

7219441 << 7219442 >> 7219443

Preview

Coordinates	7219442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37.5 H38 F18 N5 O10 Tb
Calculated formula	C37.5 H38 F18 N5 O10 Tb
SMILES	[Tb]1234(ON5C(c6cccc(C7N(C(C(C)(C)[N]=7=O)(C)C)O1)n6)=N(C(C5(C)C)(C)C)=O)([O]=C(C(F)(F)F)C=C(C(F)(F)F)O2)([O]=C(C(F)(F)F)C=C(C(F)(F)F)O3)OC(=CC(=[O]4)C(F)(F)F)C(F)(F)F.CCCCCCC
Title of publication	A series of heterospin complexes based on lanthanides and pyridine biradicals: synthesis, structure and magnetic properties
Authors of publication	Tian, Li; Zhou, Shang Yong; Li, Xin; Li, Ting; Liu, Zhong Yi; Wang, Xiuguang
Journal of publication	RSC Adv.
Year of publication	2015
a	12.261 ± 0.003 Å
b	12.857 ± 0.003 Å
c	31.381 ± 0.006 Å
α	89.34 ± 0.03°
β	80.44 ± 0.03°
γ	75.18 ± 0.03°
Cell volume	4713 ± 2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 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	0.1146
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.1593
Weighted residual factors for all reflections included in the refinement	0.1779
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
182989 (current)	2016-05-17	Fixing some Z values and formulae	7219442.cif
180525	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/94.	7219442.cif
130244	2015-01-31	cif/ Adding structures of 7219441, 7219442, 7219443, 7219444, 7219445, 7219446 via cif-deposit CGI script.	7219442.cif