Crystallography Open Database

Information card for entry 4317547

Preview

Coordinates	4317547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H29 F3 Fe2 O7 P2 S3
Calculated formula	C33 H29 F3 Fe2 O7 P2 S3
SMILES	[Fe]1234([H][Fe]45([P](CC[S]35)(c3ccccc3)c3ccccc3)([S]2CC[P]1(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])C#[O].FC(F)(F)S(=O)(=O)[O-]
Title of publication	Oxidative Addition of Phosphine-Tethered Thiols to Iron Carbonyl: Binuclear Phosphinothiolate Complexes, (μ-SCH2CH2PPh2)2Fe2(CO)4, and Hydride Derivatives
Authors of publication	Xuan Zhao; Yui-May Hsiao; Chia-Huei Lai; Joseph H. Reibenspies; Marcetta Y. Darensbourg
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	699 - 708
a	15.322 ± 0.003 Å
b	12.859 ± 0.004 Å
c	18.621 ± 0.004 Å
α	90°
β	99.973 ± 0.016°
γ	90°
Cell volume	3613.4 ± 1.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1321
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.1473
Weighted residual factors for all reflections included in the refinement	0.2168
Goodness-of-fit parameter for all reflections included in the refinement	0.692
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
179255 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/75.	4317547.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317547.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317547.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4317547.cif
13822	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317547 via cif-deposit CGI script.	4317547.cif