Crystallography Open Database

Information card for entry 7708539

Preview

Coordinates	7708539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 F2 Fe N5 O5
Calculated formula	C20 H22 F2 Fe N5 O5
SMILES	[Fe]12345Oc6ccc(F)cc6C=[N]1CC[NH]2CC[NH]3CC[N]4=Cc1cc(F)ccc1O5.N(=O)(=O)[O-]
Title of publication	Anion-driven supramolecular modulation of spin-crossover properties in mononuclear iron(III) Schiff-base complexes.
Authors of publication	Yu, Zong-Mei; Zhao, Sheng-Ze; Wang, Yu-Ting; Xu, Peng-Yu; Qin, Chun-Yan; Li, Yong-Hua; Zhou, Xin-Hui; Wang, Shi
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
a	18.222 ± 0.009 Å
b	13.004 ± 0.006 Å
c	18.856 ± 0.009 Å
α	90°
β	110.497 ± 0.012°
γ	90°
Cell volume	4185 ± 3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0815
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.1712
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
294865 (current)	2024-09-24	cif/7: Fixing Z values and formulae	7708539.cif
269885	2021-10-11	cif/ Adding structures of 7708533, 7708534, 7708535, 7708536, 7708537, 7708538, 7708539, 7708540 via cif-deposit CGI script.	7708539.cif