Crystallography Open Database

Information card for entry 4324047

Preview

Coordinates	4324047.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ditechnetium tetrachloro tetra(dimethylphenylhosphine) hexafluorophsphate
Chemical name	Ditechnetium tetrachloro tetra(dimethylphenylhosphine) hexafluorophsphate
Formula	C32 H44 Cl4 F6 P5 Tc2
Calculated formula	C32 H44 Cl4 F6 P5 Tc2
SMILES	[Tc]([Tc](Cl)(Cl)([P](C)(C)c1ccccc1)[P](C)(C)c1ccccc1)(Cl)(Cl)([P](C)(C)c1ccccc1)[P](C)(C)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Metal-Metal Multiply-Bonded Complexes of Technetium. 3.1 Preparation and Characterization of Phosphine Complexes of Technetium Possessing a Metal-Metal Bond Order of 3.5
Authors of publication	F. Albert Cotton; Steven C. Haefner; Alfred P. Sattelberger
Journal of publication	Inorganic Chemistry
Year of publication	1996
Journal volume	35
Pages of publication	1831 - 1838
a	12.799 ± 0.004 Å
b	18.254 ± 0.002 Å
c	17.945 ± 0.005 Å
α	90°
β	96.393 ± 0.013°
γ	90°
Cell volume	4166.5 ± 1.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.1017
Residual factor for significantly intense reflections	0.049
Weighted residual factors for all reflections	0.1493
Weighted residual factors for significantly intense reflections	0.1239
Goodness-of-fit parameter for all reflections	1.017
Goodness-of-fit parameter for significantly intense reflections	1.073
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
179343 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/40.	4324047.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.	4324047.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4324047.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4324047.cif
24322	2011-08-19	../uploads/cif-deposit/cod/cif Adding structures of 4324047 via cif-deposit CGI script.	4324047.cif