Crystallography Open Database

Information card for entry 4068822

Preview

Coordinates	4068822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H37 Cl2 Fe O15 P3 W3
Calculated formula	C41 H37 Cl2 Fe O15 P3 W3
SMILES	[W]([P]12[Fe]3456789([P]1([W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])[P]3([W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])[CH]4=[C]25c1ccccc1)[c]1([c]6([cH]7[c]8([cH]91)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].ClCCl
Title of publication	Coordination Behavior of the 1,2,3-Triphosphaferrocene [Cp′′′Fe(η5-P3C2(H)Ph)] with Organometallic Moieties
Authors of publication	Deng, Shining; Schwarzmaier, Christoph; Zabel, Manfred; Nixon, John F.; Timoshkin, Alexey Y.; Scheer, Manfred
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	4
Pages of publication	1075
a	11.4506 ± 0.0006 Å
b	12.8637 ± 0.0007 Å
c	18.9303 ± 0.0009 Å
α	78.287 ± 0.004°
β	78.727 ± 0.004°
γ	65.317 ± 0.005°
Cell volume	2461.6 ± 0.2 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178578 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/88.	4068822.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4068822.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068822.cif
39992	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068822 via cif-deposit CGI script.	4068822.cif