Crystallography Open Database

Information card for entry 7007389

Preview

Coordinates	7007389.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1'-bis(dichlorophosphano)ferrocene
Formula	C10 H8 Cl4 Fe P2
Calculated formula	C10 H8 Cl4 Fe P2
SMILES	[Fe]12345678([c]9(P(Cl)Cl)[cH]1[cH]2[cH]3[cH]49)[c]1(P(Cl)Cl)[cH]5[cH]6[cH]7[cH]81
Title of publication	The homologous series of 1,1'-ferrocenylenebisdihalophosphanes (C5H4PX2)2Fe (X = F, Cl, Br, I): precursors for the first metallocene bridged bisphosphaalkene.
Authors of publication	Moser, Carmen; Orthaber, Andreas; Nieger, Martin; Belaj, Ferdinand; Pietschnig, Rudolf
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	32
Pages of publication	3879 - 3885
a	6.7838 ± 0.0001 Å
b	11.2938 ± 0.0003 Å
c	17.8651 ± 0.0004 Å
α	90°
β	97.105 ± 0.002°
γ	90°
Cell volume	1358.22 ± 0.05 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.0297
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0604
Weighted residual factors for all reflections included in the refinement	0.0612
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
179777 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/73.	7007389.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7007389.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 {}'	7007389.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007389.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007389.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007389.cif