Crystallography Open Database

Information card for entry 4319134

4319133 << 4319134 >> 4319135

Preview

Coordinates	4319134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H29 N O P S3 Tc
Calculated formula	C20 H29 N O P S3 Tc
SMILES	[Tc]12([P](C)(C)c3ccccc3)(SCC[N]2(C)CCS1)Sc1ccc(OC)cc1
Title of publication	Synthesis and Characterization of Novel Trigonal Bipyramidal Technetium(III) Mixed-Ligand Complexes with SES/S/P Coordination (E = O, N(CH3), S)
Authors of publication	Hans-Jürgen Pietzsch; Francesco Tisato; Fiorenzo Refosco; Peter Leibnitz; Antje Drews; Sepp Seifert; Hartmut Spies
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	59 - 64
a	13.3054 ± 0.0005 Å
b	9.4678 ± 0.0004 Å
c	18.7909 ± 0.0007 Å
α	90°
β	100.708 ± 0.001°
γ	90°
Cell volume	2325.92 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0257
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for all reflections	0.0665
Weighted residual factors for significantly intense reflections	0.0594
Goodness-of-fit parameter for all reflections	1.064
Goodness-of-fit parameter for significantly intense reflections	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179271 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/91.	4319134.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.	4319134.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319134.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319134.cif
15866	2011-03-18	../uploads/cif-deposit/cod/cif Adding structures of 4319134 via cif-deposit CGI script.	4319134.cif