Crystallography Open Database

Information card for entry 7028508

Preview

Coordinates	7028508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H38 Fe2 N8 O18
Calculated formula	C22 H38 Fe2 N8 O18
SMILES	N(=O)(=O)[O-].OC.[Fe]1234([n]5ccccc5C[N]1(CC[OH]2)CC[O]3[Fe]123([n]5ccccc5C[N]1(CC[OH]2)CC[O]43)ON(=O)=O)ON(=O)=O.N(=O)(=O)[O-].OC
Title of publication	Catalysis and molecular magnetism of dinuclear iron(iii) complexes with N-(2-pyridylmethyl)-iminodiethanol/-ate.
Authors of publication	Shin, Jong Won; Bae, Jeong Mi; Kim, Cheal; Min, Kil Sik
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	10
Pages of publication	3999 - 4008
a	8.558 ± 0.0017 Å
b	18.487 ± 0.004 Å
c	11.217 ± 0.002 Å
α	90°
β	108.06 ± 0.03°
γ	90°
Cell volume	1687.2 ± 0.6 Å³
Cell temperature	96 ± 2 K
Ambient diffraction temperature	96 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1885
Weighted residual factors for all reflections included in the refinement	0.1935
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.75 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179991 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/85.	7028508.cif
105348	2014-03-12	cif/ Adding structures of 7028508, 7028509 via cif-deposit CGI script.	7028508.cif