Crystallography Open Database

Information card for entry 7051081

Preview

Coordinates	7051081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H50 Fe2 O6 P2
Calculated formula	C44 H50 Fe2 O6 P2
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)\C=C/c1ccc(P(=O)(OCC)OCC)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	New phosphonates containing a π-conjugated ferrocenyl unit
Authors of publication	Richard Frantz; Francis Carré; Jean-Olivier Durand; Gérard F. Lanneau
Journal of publication	New J. Chem.
Year of publication	2001
Journal volume	25
Journal issue	2
Pages of publication	188 - 190
a	9.708 ± 0.003 Å
b	10.855 ± 0.002 Å
c	20.083 ± 0.005 Å
α	82.78 ± 0.02°
β	86.35 ± 0.02°
γ	77.9 ± 0.02°
Cell volume	2051.4 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for all reflections	0.112
Weighted residual factors for significantly intense reflections	0.1094
Goodness-of-fit parameter for all reflections	0.939
Goodness-of-fit parameter for significantly intense reflections	1.066
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180064 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/10.	7051081.cif
171496	2015-12-14	cif/ (antanas@echidna.ibt.lt) Removing publication details from _chemical_name_systematic tag values in entries 7012299, 7027386, 7027387, 7054739, 7051081.	7051081.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.	7051081.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051081.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051081.cif
7477	2011-01-18	cif/7/ Updating (redepositing) the rest of the series-7 files that had non-ASCII symbols in them. Hopefully these are the last instances of non-ASCII text creeped into COD (the new cif-tools should cnvert non-ASCII symbols into XML entities or flag them as errors).	7051081.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7051081.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7051081.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7051081.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7051081.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7051081.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7051081.cif