Crystallography Open Database

Information card for entry 7027599

Preview

Coordinates	7027599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 Cu O2 P S2
Calculated formula	C28 H26 Cu O2 P S2
SMILES	C(=O)(C)S[Cu]SC(=O)C.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Chemistry of thiocarboxylates: syntheses and characterization of silver and copper thiocarboxylate complexes, and the structures of [Ph4P][M(SC{O}Me)2] (M = Cu or Ag) and [Et3NH][Ag(SC{O}Ph)2]
Authors of publication	Sampanthar, Jeyagowry T.; Vittal, Jagadese J.; Dean, Philip A. W.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	18
Pages of publication	3153
a	11.5184 ± 0.0006 Å
b	11.5184 ± 0.0006 Å
c	19.7666 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2622.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.1796
Residual factor for significantly intense reflections	0.1072
Weighted residual factors for significantly intense reflections	0.1439
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	1.195
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
179981 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/75.	7027599.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	7027599.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 {}'	7027599.cif
95527	2014-01-28	cif/ Adding structures of 7027599, 7027600, 7027601 via cif-deposit CGI script.	7027599.cif