Crystallography Open Database

Information card for entry 4309260

Preview

Coordinates	4309260.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 N O5 Re S
Calculated formula	C9 H12 N O5 Re S
SMILES	C(#[O])[Re]12(C#[O])(C#[O])[NH2][C@@H](C[S]2CCC)C(=O)O1
Title of publication	Re(CO)3 Complexes Synthesized via an Improved Preparation of Aqueous fac-[Re(CO)3(H2O)3]+ as an Aid in Assessing 99mTc Imaging Agents. Structural Characterization and Solution Behavior of Complexes with Thioether-Bearing Amino Acids as Tridentate Ligands
Authors of publication	Haiyang He; Malgorzata Lipowska; Xiaolong Xu; Andrew T. Taylor; Maria Carlone; Luigi G. Marzilli
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	5437 - 5446
a	31.371 ± 0.002 Å
b	6.1718 ± 0.0004 Å
c	29.357 ± 0.002 Å
α	90°
β	117.122 ± 0.003°
γ	90°
Cell volume	5058.9 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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
179130 (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 4/30/92.	4309260.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309260.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309260.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.	4309260.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).	4309260.cif