Crystallography Open Database

Information card for entry 4309422

Preview

Coordinates	4309422.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Re(PADA)tricarbony
Chemical name	Tricarbonyl-picolylaminediaceticacid-rhenium
Formula	C13 H11 N2 O7 Re
Calculated formula	C13 H11 N2 O7 Re
SMILES	[Re]12([n]3c(cccc3)C[N]2(CC(=O)O)CC(=O)O1)(C#[O])(C#[O])C#[O]
Title of publication	Comparative Studies of Substitution Reactions of Rhenium(I) Dicarbonyl-Nitrosyl and Tricarbonyl Complexes in Aqueous Media
Authors of publication	Niklaus Marti; Bernhard Spingler; Frank Breher; Roger Schibli
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	6082 - 6091
a	14.567 ± 0.0012 Å
b	13.1451 ± 0.0011 Å
c	14.8647 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2846.4 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.07
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.168
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4309422.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309422.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309422.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).	4309422.cif