Crystallography Open Database

Information card for entry 4308514

Preview

Coordinates	4308514.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ditechnetium(I)-hexachloro-tetracarbonyl-dinitrosyl
Formula	C4 Cl4 N2 O6 Tc2
Calculated formula	C4 Cl4 N2 O6 Tc2
SMILES	[Tc]1([Cl][Tc]([Cl]1)(Cl)(C#[O])(N=O)C#[O])(Cl)(N=O)(C#[O])C#[O]
Title of publication	Syntheses and Characterization of Dicarbonyl-Nitrosyl Complexes of Technetium(I) and Rhenium(I) in Aqueous Media: Spectroscopic, Structural, and DFT Analyses
Authors of publication	Roger Schibli; Niklaus Marti; Patrick Maurer; Bernhard Spingler; Marie-Line Lehaire; Volker Gramlich; Charles L. Barnes
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	683 - 690
a	18.82 ± 0.03 Å
b	6.103 ± 0.006 Å
c	12.151 ± 0.016 Å
α	90°
β	105.8 ± 0.17°
γ	90°
Cell volume	1343 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179123 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/85.	4308514.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308514.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308514.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4308514.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308514.cif