Crystallography Open Database

Information card for entry 4124273

Preview

Coordinates	4124273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51.07 H78 Fe3 N6 O2.12
Calculated formula	C51.07 H78 Fe3 N6 O2.14
Title of publication	Reactivity of Hydride Bridges in High-Spin [3M-3(μ-H)] Clusters (M = Fe(II), Co(II)).
Authors of publication	Lee, Yousoon; Anderton, Kevin J.; Sloane, Forrest T.; Ermert, David M.; Abboud, Khalil A.; García-Serres, Ricardo; Murray, Leslie J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Pages of publication	150817071736007
a	11.307 ± 0.0009 Å
b	12.8847 ± 0.001 Å
c	17.5087 ± 0.0013 Å
α	82.264 ± 0.002°
β	75.065 ± 0.002°
γ	84.322 ± 0.002°
Cell volume	2436.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1058
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	0.866
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.	4124273.cif
154655	2015-09-06	cif/ Updating files of 4124273, 4124274 Original log message: Adding full bibliography for 4124273--4124274.cif.	4124273.cif
153438	2015-08-15	cif/ Adding structures of 4124273 via cif-deposit CGI script.	4124273.cif