Crystallography Open Database

Information card for entry 1517518

Preview

Coordinates	1517518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H49 Al Cl7 N7 O7 Tc
Calculated formula	C21 H49 Al Cl7 N7 O7 Tc
SMILES	[Tc](Cl)(Cl)(Cl)(Cl)([Cl-])[Cl-].[Al]([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C.N(C=O)(C)C.[Cl-]
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	8.8724 ± 0.0003 Å
b	23.5963 ± 0.0007 Å
c	9.6318 ± 0.0003 Å
α	90°
β	96.888 ± 0.003°
γ	90°
Cell volume	2001.92 ± 0.11 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0651
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
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.	1517518.cif
130981	2015-02-04	cif/ Updating files of 1517514, 1517515, 1517516, 1517517, 1517518 Original log message: Adding full bibliography for 1517514--1517518.cif.	1517518.cif
122903	2014-09-06	cif/ Adding structures of 1517514, 1517515, 1517516, 1517517, 1517518 via cif-deposit CGI script.	1517518.cif