Crystallography Open Database

Information card for entry 4321341

Preview

Coordinates	4321341.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Technetium(3+)[1,4,7-trithiacyclononane][2,2'-thiodiethanethiolate(2-)] tetraflouroborate(-)
Formula	C10 H20 B F4 S6 Tc
Calculated formula	C10 H20 B F4 S6 Tc
SMILES	[Tc]1234([S]5CC[S]1CC[S]2CC5)SCC[S]3CCS4.[B](F)(F)(F)[F-]
Title of publication	Trithiacyclononane as a Ligand for Potential Technetium and Rhenium Radiopharmaceuticals: Synthesis of [M(9S3)(SC2H4SC2H4S)][BF4] (M =99Tc, Re, 188Re) via C-S Bond Cleavage
Authors of publication	Gregory E. D. Mullen; Philip J. Blower; Daniel J. Price; Anne K. Powell; Mark J. Howard; Michael J. Went
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	4093 - 4098
a	12.233 ± 0.002 Å
b	14.341 ± 0.002 Å
c	20.726 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3636 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0465
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for all reflections	0.0935
Weighted residual factors for significantly intense reflections	0.0876
Goodness-of-fit parameter for all reflections	0.988
Goodness-of-fit parameter for significantly intense reflections	1.034
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
179316 (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 4/32/13.	4321341.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.	4321341.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 {}'	4321341.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321341.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321341.cif
18692	2011-05-03	../uploads/cif-deposit/cod/cif Adding structures of 4321341 via cif-deposit CGI script.	4321341.cif