Crystallography Open Database

Information card for entry 1557834

Preview

Coordinates	1557834.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C208.5 H180 Fe8 N12
Calculated formula	C208.5 H179.5 Fe8 N12
Title of publication	An iron ketimide single-molecule magnet [Fe4(NCPh2)6] with suppressed through-barrier relaxation
Authors of publication	Cook, Andrew W.; Bocarsly, Joshua D.; Lewis, Richard A.; Touchton, Alexander J.; Morochnik, Simona; Hayton, Trevor W.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	18
Pages of publication	4753 - 4757
a	19.2992 ± 0.0009 Å
b	19.3512 ± 0.0013 Å
c	27.206 ± 0.0012 Å
α	105.998 ± 0.004°
β	90.079 ± 0.003°
γ	119.907 ± 0.003°
Cell volume	8348.1 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2039
Residual factor for significantly intense reflections	0.1596
Weighted residual factors for significantly intense reflections	0.3659
Weighted residual factors for all reflections included in the refinement	0.3992
Goodness-of-fit parameter for all reflections included in the refinement	0.77
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
257393 (current)	2020-10-06	cif/ Updating files of 1557834 Original log message: Adding full bibliography for 1557834.cif.	1557834.cif
252744	2020-06-05	cif/ Updating files of 1557834 Original log message: Adding full bibliography for 1557834.cif.	1557834.cif
250960	2020-04-21	cif/ Adding structures of 1557834 via cif-deposit CGI script.	1557834.cif