Crystallography Open Database

Information card for entry 7112213

Preview

Coordinates	7112213.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[TcO3(Me3tach)][TcO4]
Formula	C13 H32 Br4 Cl2 N6 O11 Tc4
Calculated formula	C13 H32 Br4 Cl2 N6 O11 Tc4
SMILES	[Tc]12(=O)(=O)(=O)[N]3(C[N]1(C[N]2(C3)C)C)C.[Tc]12(=O)(=O)(=O)[N]3(C[N]1(C[N]2(C3)C)C)C.[Tc](=O)(=O)(=O)O[Tc](=O)(Br)(Br)(Br)Br.C(Cl)Cl
Title of publication	Activation of [^99(m)^TcO4]^-^ by phosphonium cations
Authors of publication	Henrik Braband; Michael Benz; Yuji Tooyama; Roger Alberto
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4126
a	10.6731 ± 0.0003 Å
b	12.5422 ± 0.0004 Å
c	13.5332 ± 0.0003 Å
α	109.775 ± 0.003°
β	97.616 ± 0.002°
γ	96.984 ± 0.003°
Cell volume	1662.62 ± 0.09 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
180236 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/22.	7112213.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112213.cif
108188	2014-03-28	cif/ Adding structures of 7112213 via cif-deposit CGI script.	7112213.cif