Crystallography Open Database

Information card for entry 4342981

Preview

Coordinates	4342981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H62 F12 Fe N4 O4
Calculated formula	C46 H62 F12 Fe N4 O4
Title of publication	Four-Coordinate Iron(II) Diaryl Compounds with Monodentate N-Heterocyclic Carbene Ligation: Synthesis, Characterization, and Their Tetrahedral-Square Planar Isomerization in Solution.
Authors of publication	Liu, Yuesheng; Luo, Lun; Xiao, Jie; Wang, Lei; Song, You; Qu, Jingping; Luo, Yi; Deng, Liang
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	10
Pages of publication	4752 - 4760
a	18.323 ± 0.003 Å
b	16.883 ± 0.003 Å
c	15.291 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4730.2 ± 1.3 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	6
Space group number	64
Hermann-Mauguin space group symbol	C m c a
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.076
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1728
Weighted residual factors for all reflections included in the refinement	0.1959
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4342981.cif
138126	2015-06-05	cif/ Updating files of 4342978, 4342979, 4342980, 4342981 Original log message: Adding full bibliography for 4342978--4342981.cif.	4342981.cif
136760	2015-05-18	cif/ Adding structures of 4342978, 4342979, 4342980, 4342981 via cif-deposit CGI script.	4342981.cif