Crystallography Open Database

Information card for entry 7014035

Preview

Coordinates	7014035.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tc(i)(water)(1H-imidazole-4-carboxylic acid)(CO)3
Formula	C7 H5 N2 O6 Tc
Calculated formula	C7 H5 N2 O6 Tc
SMILES	[Tc]1(OC(=O)c2[n]1c[nH]c2)([OH2])(C#[O])(C#[O])C#[O]
Title of publication	A new [2 + 1] mixed ligand concept based on [99(m)Tc(OH2)3(CO)3]+: a basic study.
Authors of publication	Mundwiler, Stefan; Kündig, Monika; Ortner, Kirstin; Alberto, Roger
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2004
Journal issue	9
Pages of publication	1320 - 1328
a	11.7875 ± 0.0009 Å
b	7.343 ± 0.0006 Å
c	12.8952 ± 0.001 Å
α	90°
β	114.894 ± 0.008°
γ	90°
Cell volume	1012.45 ± 0.15 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
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	0.0284
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0645
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
179844 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/40.	7014035.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7014035.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7014035.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7014035.cif