Crystallography Open Database

Information card for entry 4114688

Preview

Coordinates	4114688.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(Me3TACN)2Fe2(mO)(mO2CArTol)2](OTf)2 CH2Cl2
Formula	C63 H77 Cl2 F6 Fe2 N6 O11 S2
Calculated formula	C63 H77 Cl2 F6 Fe2 N6 O11 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	13.336 ± 0.002 Å
b	14.489 ± 0.002 Å
c	18.441 ± 0.003 Å
α	101.747 ± 0.004°
β	96.001 ± 0.003°
γ	99.667 ± 0.003°
Cell volume	3403.4 ± 0.9 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.3696
Residual factor for significantly intense reflections	0.0966
Weighted residual factors for significantly intense reflections	0.1997
Weighted residual factors for all reflections included in the refinement	0.2984
Goodness-of-fit parameter for all reflections included in the refinement	0.833
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.	4114688.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114688.cif
68028	2012-10-11	cif/ Adding structures of 4114688 via cif-deposit CGI script.	4114688.cif