Crystallography Open Database

Information card for entry 4349565

Preview

Coordinates	4349565.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2a
Chemical name	2a
Formula	C30 H38 B2 F8 Fe N6 O4
Calculated formula	C30 H38 B2 F8 Fe N6 O4
Title of publication	Spin transitions in a series of [Fe(pybox)2]2+ complexes modulated by ligand structures, counter anions, and solvents
Authors of publication	Zhu, Yuan-Yuan; Li, Hong-Qing; Ding, Zhong-Yu; Lü, Xiao-Jin; Zhao, Liang; Meng, Yin-Shan; Liu, Tao; Gao, Song
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	12
Pages of publication	1624
a	13.6828 ± 0.0004 Å
b	19.9361 ± 0.0006 Å
c	25.5286 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	6963.7 ± 0.4 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0872
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.1486
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
234891 (current)	2019-11-23	cif/ Adding structures of 4349565, 4349566, 4349567, 4349568, 4349569, 4349570, 4349571, 4349572, 4349573, 4349574, 4349575, 4349576, 4349577 via cif-deposit CGI script.	4349565.cif