Crystallography Open Database

Information card for entry 4116570

Preview

Coordinates	4116570.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe2(m-OH)2(m-O2CArTol)2(O2CArTol)2(4-tBuC5H4N2)]
Formula	C109.5 H96 Cl6.6 Fe2 N2 O10
Calculated formula	C109.075 H96 Cl6.762 Fe2 N2 O10
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	14.7583 ± 0.0008 Å
b	14.9097 ± 0.0008 Å
c	24.8019 ± 0.0014 Å
α	91.95 ± 0.001°
β	93.961 ± 0.001°
γ	110.962 ± 0.001°
Cell volume	5074 ± 0.5 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1143
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1755
Weighted residual factors for all reflections included in the refinement	0.2002
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116570.cif
72696	2013-01-26	cif/ Adding structures of 4116570 via cif-deposit CGI script.	4116570.cif