Crystallography Open Database

Information card for entry 1517516

Preview

Coordinates	1517516.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Tc(mesitylene)2]PF6
Formula	C18 H24 F6 P Tc
Calculated formula	C18 H24 F6 P Tc
SMILES	[Tc]123456789%10([c]%11([cH]1[c]2([cH]3[c]4([cH]5%11)C)C)C)[c]1([cH]6[c]7([cH]8[c]9([cH]%101)C)C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	From TcVIIto TcI; facile syntheses of bis-arene complexes [99(m)Tc(arene)2]+from pertechnetate
Authors of publication	Benz, Michael; Braband, Henrik; Schmutz, Paul; Halter, Jonathan; Alberto, Roger
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	1
Pages of publication	165
a	9.2697 ± 0.0005 Å
b	13.0695 ± 0.0016 Å
c	15.815 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1916 ± 0.8 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0642
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517516.cif
130981	2015-02-04	cif/ Updating files of 1517514, 1517515, 1517516, 1517517, 1517518 Original log message: Adding full bibliography for 1517514--1517518.cif.	1517516.cif
122903	2014-09-06	cif/ Adding structures of 1517514, 1517515, 1517516, 1517517, 1517518 via cif-deposit CGI script.	1517516.cif