Crystallography Open Database

Information card for entry 4322114

Preview

Coordinates	4322114.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	copper(II)(2-amino-1,3-thiazoline-4-carboxylate) monohydrate'
Formula	C8 H12 Cu N4 O5 S2
Calculated formula	C8 H12 Cu N4 O5 S2
SMILES	[Cu]12([OH2])(OC(=O)[C@@H]3CSC(=[N]13)N)OC(=O)[C@@H]1CSC(=[N]21)N
Title of publication	Copper(II) Complexes of Histamine and Cysteine Produced by Thiosulfate-Assisted Synthesis Using Copper(I) Cyanide. The in Situ Formation of the Thiocyanate Anion and the 2-Amino-2-thiazoline-4-carboxylic Acid Ligand
Authors of publication	Fred B. Stocker; Paul Fadden; Spencer Dreher; Doyle Britton
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	3251 - 3253
a	7.9578 ± 0.0002 Å
b	8.1505 ± 0.0002 Å
c	19.5206 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1266.11 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.021
Residual factor for significantly intense reflections	0.0201
Weighted residual factors for all reflections	0.0488
Weighted residual factors for significantly intense reflections	0.0485
Goodness-of-fit parameter for all reflections	1.09
Goodness-of-fit parameter for significantly intense reflections	1.096
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
179324 (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 4/32/21.	4322114.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.	4322114.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4322114.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322114.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322114.cif
20363	2011-06-05	../uploads/cif-deposit/cod/cif Adding structures of 4322114 via cif-deposit CGI script.	4322114.cif