Crystallography Open Database

Information card for entry 4305544

Preview

Coordinates	4305544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H44 Fe2 N O10 P3 S2
Calculated formula	C21 H44 Fe2 N O10 P3 S2
SMILES	[Fe]123([Fe]4([S]1CCC[S]24)([P](N([P]3(OCC)OCC)C)(OCC)OCC)(C#[O])C#[O])([P](OCC)(OCC)OCC)C#[O]
Title of publication	CO-Migration in the Ligand Substitution Process of the Chelating Diphosphite Diiron Complex (μ-pdt)[Fe(CO)3][Fe(CO){(EtO)2PN(Me)P(OEt)2}]
Authors of publication	Ning Wang; Mei Wang; Tianbiao Liu; Ping Li; Tingting Zhang; Marcetta Y. Darensbourg; Licheng Sun
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	6948 - 6955
a	16.509 ± 0.005 Å
b	9.14 ± 0.005 Å
c	22.877 ± 0.005 Å
α	90 ± 0.005°
β	89.934 ± 0.005°
γ	90 ± 0.005°
Cell volume	3452 ± 2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 21/c 1 1
Hall space group symbol	-P 2xac
Residual factor for all reflections	0.1135
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	0.863
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
179093 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/55.	4305544.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305544.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305544.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4305544.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305544.cif