Crystallography Open Database

Information card for entry 4117949

Preview

Coordinates	4117949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H11 B1.3 Cl3 F22.62 Fe N6 O4
Calculated formula	C39 H11 B1.317 Cl3 F22.634 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	9.0321 ± 0.0004 Å
b	30.6711 ± 0.0013 Å
c	15.7862 ± 0.0007 Å
α	90°
β	95.441 ± 0.003°
γ	90°
Cell volume	4353.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	3.1
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.	4117949.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.	4117949.cif
75092	2013-03-07	cif/ Adding structures of 4117949 via cif-deposit CGI script.	4117949.cif