Crystallography Open Database

Information card for entry 4339329

Preview

Coordinates	4339329.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe3(O2Cbiph)6(dme)2]
Formula	C86 H74 Fe3 O16
Calculated formula	C86 H74 Fe3 O16
SMILES	C[O]1CC[O]([Fe]2341[O](C(=[O]2)c1ccccc1c1ccccc1)[Fe]12([O]5C(=[O][Fe]65([O]=C(O1)c1ccccc1c1ccccc1)(OC(=[O]2)c1ccccc1c1ccccc1)[O](C)CC[O]6C)c1ccccc1c1ccccc1)([O]=C(O3)c1ccccc1c1ccccc1)OC(=[O]4)c1ccccc1c1ccccc1)C
Title of publication	A planar carboxylate-rich tetraironII complex and its conversion to linear triironII and paddlewheel diironII complexes.
Authors of publication	Reisner, Erwin; Telser, Joshua; Lippard, Stephen J.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	25
Pages of publication	10754 - 10770
a	12.222 ± 0.013 Å
b	12.345 ± 0.009 Å
c	13.65 ± 0.011 Å
α	104.55 ± 0.02°
β	115.45 ± 0.02°
γ	90.96 ± 0.03°
Cell volume	1782 ± 3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
179496 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/93.	4339329.cif
117270	2014-06-14	cif/ Adding structures of 4339320, 4339321, 4339322, 4339323, 4339324, 4339325, 4339326, 4339327, 4339328, 4339329, 4339330, 4339331, 4339332 via cif-deposit CGI script.	4339329.cif