Crystallography Open Database

Information card for entry 4117948

Preview

Coordinates	4117948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H11.31 B1.69 Cl3 F23.4 Fe N6 O4
Calculated formula	C39 H11.2908 B1.7092 Cl3 F23.4184 Fe N6 O4
Title of publication	Hydrogen Generation Catalyzed by Fluorinated Diglyoxime-Iron Complexes at Low Overpotentials
Authors of publication	Michael J. Rose; Harry B. Gray; Jay R. Winkler
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8310 - 8313
a	9.0623 ± 0.0004 Å
b	13.586 ± 0.0006 Å
c	18.751 ± 0.0009 Å
α	100.956 ± 0.002°
β	96.719 ± 0.003°
γ	94.164 ± 0.003°
Cell volume	2240.31 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0521
Weighted residual factors for all reflections included in the refinement	0.0528
Goodness-of-fit parameter for all reflections included in the refinement	2.168
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4117948.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4117948.cif
75091	2013-03-07	cif/ Adding structures of 4117948 via cif-deposit CGI script.	4117948.cif