Crystallography Open Database

Information card for entry 4068573

Preview

Coordinates	4068573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H15 Fe Mn O3
Calculated formula	C22 H15 Fe Mn O3
SMILES	[Mn]1234([c]5([c]67[cH]8[Fe]9%10%11%12%13%146([cH]7[cH]9[cH]8%10)[cH]6[cH]%11[cH]%12[cH]%13[cH]%146)[cH]1[c]12[c]3(cccc1)[cH]45)(C#[O])(C#[O])C#[O]
Title of publication	Mixed Valence Properties in Ferrocenyl-Based Bimetallic FeCp−Indenyl−MLnComplexes: Effect of the MLnGroup
Authors of publication	Santi, Saverio; Durante, Christian; Donoli, Alessandro; Bisello, Annalisa; Orian, Laura; Ceccon, Alberto; Crociani, Laura; Benetollo, Franco
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	12
Pages of publication	3319
a	10.192 ± 0.003 Å
b	8.945 ± 0.002 Å
c	20.796 ± 0.003 Å
α	90°
β	100.87 ± 0.03°
γ	90°
Cell volume	1861.9 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.27
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
178575 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/85.	4068573.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068573.cif
39882	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068573 via cif-deposit CGI script.	4068573.cif