Crystallography Open Database

Information card for entry 4321620

Preview

Coordinates	4321620.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H23 N2 O6 Re S2
Calculated formula	C12 H23 N2 O6 Re S2
SMILES	[Re]1234(SC(C)(C)[C@H]([NH]2CC[NH]3[C@@H](C(=O)O4)C(S1)(C)C)C(=O)O)=O.O
Title of publication	Nature of Cysteine-Based Re(V)O(N2S2) Radiopharmaceuticals at Physiological pH Ascertained by Investigation of a New Complex with a MesoN2S2 Ligand Having Carboxyl Groups Anti to the Oxo Group
Authors of publication	Lory Hansen; Shun Hirota; Xiaolong Xu; Andrew T. Taylor; Luigi G. Marzilli
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	5731 - 5740
a	9.75 ± 0.001 Å
b	11.413 ± 0.002 Å
c	15.657 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1742.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for all reflections	0.0956
Weighted residual factors for significantly intense reflections	0.0951
Goodness-of-fit parameter for all reflections	1.112
Goodness-of-fit parameter for significantly intense reflections	1.119
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
179319 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/16.	4321620.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4321620.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321620.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321620.cif
19384	2011-05-09	../uploads/cif-deposit/cod/cif Adding structures of 4321620 via cif-deposit CGI script.	4321620.cif