Crystallography Open Database

Information card for entry 4339382

Preview

Coordinates	4339382.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe2(Tol)2(Ph,Xyl)2(THF)2]2CH2Cl2
Formula	C94 H88 Cl4 Fe2 O10
Calculated formula	C94 H88 Cl4 Fe2 O10
Title of publication	Influence of steric hindrance on the core geometry and sulfoxidation chemistry of carboxylate-rich diiron(II) complexes.
Authors of publication	Reisner, Erwin; Abikoff, Tanya C.; Lippard, Stephen J.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	24
Pages of publication	10229 - 10240
a	12.2604 ± 0.0012 Å
b	17.617 ± 0.0017 Å
c	20.0356 ± 0.0019 Å
α	90°
β	92.308 ± 0.002°
γ	90°
Cell volume	4324 ± 0.7 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0791
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1741
Weighted residual factors for all reflections included in the refinement	0.1861
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
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.	4339382.cif
117303	2014-06-14	cif/ Adding structures of 4339382, 4339383, 4339384, 4339385, 4339386, 4339387, 4339388, 4339389, 4339390, 4339391, 4339392, 4339393 via cif-deposit CGI script.	4339382.cif