Crystallography Open Database

Information card for entry 4315346

Preview

Coordinates	4315346.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tSiP3(dmpm)FeCl+ BPh4-
Formula	C42 H67 B Cl Fe P5 Si
Calculated formula	C42 H67 B Cl Fe P5 Si
SMILES	[Fe]123([P](C[Si](C[P]1(C)C)(C[P]2(C)C)C(C)(C)C)(C)C)([P](C[P]3(C)C)(C)C)Cl.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis and Characterization of Pentaphosphino Zero-Valent Iron Complexes and Their Corresponding Iron(II)-Chloride and -Hydride Complexes
Authors of publication	Kristen A. Thoreson; Angela D. Follett; Kristopher McNeill
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	3942 - 3949
a	12.058 ± 0.002 Å
b	12.668 ± 0.002 Å
c	29.658 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	4530.3 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
179233 (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 4/31/53.	4315346.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315346.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315346.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' ) &	4315346.cif
8501	2011-02-07	../uploads/cif-deposit/cod/cif Adding structures of 4315346 via cif-deposit CGI script.	4315346.cif