Crystallography Open Database

Information card for entry 7126496

Preview

Coordinates	7126496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H30 Cl4 Fe N4 O4
Calculated formula	C14 H30 Cl4 Fe N4 O4
SMILES	[Fe](Cl)(Cl)(Cl)([N]12CC[N+](CC2)(C)CC1)[N]12CC[N+](C)(CC1)CC2.Cl(=O)(=O)(=O)[O-]
Title of publication	A large axial magnetic anisotropy in trigonal bipyramidal Fe(ii).
Authors of publication	Hay, Moya A.; Sarkar, Arup; Craig, Gavin A.; Marriott, Katie E. R.; Wilson, Claire; Rajaraman, Gopalan; Murrie, Mark
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	50
Pages of publication	6826 - 6829
a	12.504 ± 0.003 Å
b	12.83 ± 0.003 Å
c	13.185 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2115.2 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0895
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0996
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
253803 (current)	2020-07-06	cif/ Updating files of 7126496 Original log message: Adding full bibliography for 7126496.cif.	7126496.cif
251824	2020-05-06	cif/ Adding structures of 7126496 via cif-deposit CGI script.	7126496.cif