Crystallography Open Database

Information card for entry 4117096

Preview

Coordinates	4117096.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bis(μ2-chloro)-tetrachloro-tetrakis(trimethylphosphine)- -di-rhenium (III)
Chemical name	Bis((μ2-chloro)-bis(dichloro-bis(trimethylphosphine))-di- rhenium (III)
Formula	C12 H36 Cl6 P4 Re2
Calculated formula	C12 H36 Cl6 P4 Re2
SMILES	C[P](C)(C)[Re]1([P](C)(C)C)(Cl)(Cl)[Cl][Re]([P](C)(C)C)([P](C)(C)C)([Cl]1)(Cl)Cl
Title of publication	Mixed Chloride Phosphine Complexes of Dirhenium Cores. 1. New Reactions and Unprecedented Structures Involving Trimethylphosphine
Authors of publication	F. Albert Cotton; Evgeny V. Dikarev; Marina A. Petrukhina
Journal of publication	Journal of the American Chemical Society
Year of publication	1997
Journal volume	119
Pages of publication	12541 - 12549
a	15.627 ± 0.002 Å
b	10.872 ± 0.001 Å
c	16.462 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2796.8 ± 0.6 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for all reflections	0.0728
Weighted residual factors for significantly intense reflections	0.0591
Goodness-of-fit parameter for all reflections	1.16
Goodness-of-fit parameter for significantly intense reflections	1.159
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
178941 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/70.	4117096.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.	4117096.cif
73526	2013-02-20	cif/ Adding structures of 4117096 via cif-deposit CGI script.	4117096.cif