Crystallography Open Database

Information card for entry 4300042

Preview

Coordinates	4300042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H36 Au F3 Fe O3 P2 S
Calculated formula	C42 H36 Au F3 Fe O3 P2 S
SMILES	[Au]([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)C[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Gold and Silver Complexes with the Ferrocenyl Phosphine FcCH2PPh2 [Fc = (η5-C5H5)Fe(η5-C5H4)]
Authors of publication	Eva M. Barranco; Olga Crespo; M. Concepción Gimeno; Antonio Laguna; Peter G. Jones; Birte Ahrens
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	680 - 687
a	10.859 ± 0.003 Å
b	11.463 ± 0.004 Å
c	16.517 ± 0.005 Å
α	74.69 ± 0.02°
β	80.33 ± 0.02°
γ	76.98 ± 0.02°
Cell volume	1919.1 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0332
Residual factor for significantly intense reflections	0.029
Weighted residual factors for all reflections	0.0721
Weighted residual factors for significantly intense reflections	0.0694
Goodness-of-fit parameter for all reflections	0.996
Goodness-of-fit parameter for significantly intense reflections	1.04
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
134621 (current)	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.	4300042.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300042.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300042.cif
19561	2011-05-20	cif/4 Updated CIFs and mysql data for Issue 5 of Inorg. Chem. 2000 files	4300042.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4300042.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.	4300042.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/'	4300042.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300042.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.	4300042.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)	4300042.cif