Crystallography Open Database

Information card for entry 7028210

Preview

Coordinates	7028210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H36 F6 Fe2 Mo N8 O11 S2
Calculated formula	C38 H36 F6 Fe2 Mo N8 O11 S2
SMILES	C1c2cccc[n]2[Fe]234([N]1(Cc1cccc[n]21)Cc1cccc[n]31)O[Fe]123([N](Cc5cccc[n]15)(Cc1cccc[n]21)Cc1cccc[n]31)O[Mo](O4)(=O)=O.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Iron-molybdenum-oxo complexes as initiators for olefin autoxidation with O2.
Authors of publication	Falkenhagen, Jan P.; Limberg, Christian; Demeshko, Serhiy; Horn, Sebastian; Haumann, Michael; Braun, Beatrice; Mebs, Stefan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	2
Pages of publication	806 - 816
a	10.0539 ± 0.0004 Å
b	14.1854 ± 0.0005 Å
c	16.1221 ± 0.0007 Å
α	84.611 ± 0.003°
β	78.11 ± 0.003°
γ	78.873 ± 0.003°
Cell volume	2204.17 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0451
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7028210.cif
105248	2014-03-12	cif/ Adding structures of 7028205, 7028206, 7028207, 7028208, 7028209, 7028210 via cif-deposit CGI script.	7028210.cif