Crystallography Open Database

Information card for entry 7027977

Preview

Coordinates	7027977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H24 O4 S8 Sn
Calculated formula	C16 H24 O4 S8 Sn
SMILES	[Sn](SC1=C(SCCS1)SC(=O)OCC)(SC1=C(SCCS1)SC(=O)OCC)(C)C
Title of publication	Formation of thiolene versus dithiolene species from TTBEO. Crystal structures of [Au(ddtCO2Et)(PPh3)] and [Sn(ddtCO2Et)2Me2] {TTBEO = 2,5,7,9-tetrathiabicyclo[4.3.0]non-1(6)-en-8-one; ddtCO2Et = 3-(ethoxycarbonylsulfanyl)-5,6-dihydro-1,4-dithiine-2-thiolate}
Authors of publication	Cerrada, Elena; García, J. Felipe; Laguna, Mariano; Terroba, Raquel; Villacampa, M. Dolores
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	20
Pages of publication	3511
a	7.623 ± 0.003 Å
b	20.585 ± 0.004 Å
c	17.012 ± 0.003 Å
α	90°
β	90.53 ± 0.04°
γ	90°
Cell volume	2669.4 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1185
Residual factor for significantly intense reflections	0.054
Weighted residual factors for all reflections	0.1014
Weighted residual factors for significantly intense reflections	0.0833
Goodness-of-fit parameter for all reflections	1.012
Goodness-of-fit parameter for significantly intense reflections	1.105
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
179985 (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 7/02/79.	7027977.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.	7027977.cif
96793	2014-01-29	cif/ Adding structures of 7027976, 7027977 via cif-deposit CGI script.	7027977.cif