Crystallography Open Database

Information card for entry 4116569

Preview

Coordinates	4116569.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(m-O2CArTol)4(4-tBuC5H4N)2]
Formula	C108 H100 Fe2 N2 O8
Calculated formula	C108 H100 Fe2 N2 O8
Title of publication	Formation of Fe(III)Fe(IV) Species from the Reaction between a Diiron(II) Complex and Dioxygen: Relevance to Ribonucleotide Reductase Intermediate X
Authors of publication	Dongwhan Lee; J. Du Bois; Doros Petasis; Michael P. Hendrich; Carsten Krebs; Boi Hanh Huynh; Stephen J. Lippard
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	9893 - 9894
a	14.9812 ± 0.0003 Å
b	16.4516 ± 0.0004 Å
c	19.8007 ± 0.0004 Å
α	105.631 ± 0.001°
β	92.076 ± 0.001°
γ	109.402 ± 0.001°
Cell volume	4390.13 ± 0.17 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 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	0.1988
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.146
Weighted residual factors for all reflections included in the refinement	0.2116
Goodness-of-fit parameter for all reflections included in the refinement	0.77
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
178936 (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 4/11/65.	4116569.cif
72695	2013-01-26	cif/ Adding structures of 4116569 via cif-deposit CGI script.	4116569.cif