Crystallography Open Database

Information card for entry 4305543

Preview

Coordinates	4305543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H44 Fe2 N O11 P3 S2
Calculated formula	C22 H44 Fe2 N O11 P3 S2
SMILES	[Fe]12([Fe]3([S]1CCC[S]23)([P](N([P](OCC)OCC)C)(OCC)OCC)(C#[O])C#[O])([P](OCC)(OCC)OCC)(C#[O])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	15.385 ± 0.0008 Å
b	9.0454 ± 0.0005 Å
c	26.3458 ± 0.0013 Å
α	90°
β	94.07 ± 0.004°
γ	90°
Cell volume	3657.1 ± 0.3 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 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1865
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1809
Weighted residual factors for all reflections included in the refinement	0.2606
Goodness-of-fit parameter for all reflections included in the refinement	0.914
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.	4305543.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4305543.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305543.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305543.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.	4305543.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305543.cif