Crystallography Open Database

Information card for entry 4114687

Preview

Coordinates	4114687.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(Me3TACN)2Fe2(m-O2CArTol)2(MeCN)2](OTf)2
Formula	C67 H84 Cl2 F6 Fe2 N8 O10 S2
Calculated formula	C67 H84 Cl2 F6 Fe2 N8 O10 S2
Title of publication	Catalytic Oxidation by a Carboxylate-Bridged Non-Heme Diiron Complex
Authors of publication	Edit Y. Tshuva; Dongwhan Lee; Weiming Bu; Stephen J. Lippard
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	2416 - 2417
a	13.7111 ± 0.0005 Å
b	16.1389 ± 0.0005 Å
c	18.5093 ± 0.0004 Å
α	85.343 ± 0.001°
β	82.559 ± 0.001°
γ	65.539 ± 0.001°
Cell volume	3695 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1813
Residual factor for significantly intense reflections	0.0775
Weighted residual factors for significantly intense reflections	0.1882
Weighted residual factors for all reflections included in the refinement	0.2288
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
178917 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/46.	4114687.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114687.cif
68027	2012-10-11	cif/ Adding structures of 4114687 via cif-deposit CGI script.	4114687.cif