Crystallography Open Database

Information card for entry 1514729

Preview

Coordinates	1514729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15.5 H15 Cl3 N2 Pt S
Calculated formula	C15.5 H15 Cl3 N2 Pt S
SMILES	[Pt]1(Cl)(Cl)[S](c2ccccc2)CN2C=1N(C)c1ccccc21.ClCCl
Title of publication	Heteroligated PtII Weak-Link Approach complexes using hemilabile N-heterocyclic carbene‒thioether and phosphino‒thioether ligands
Authors of publication	Rosen, Mari S.; Stern, Charlotte L.; Mirkin, Chad A.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	11
Pages of publication	4193
a	9.6661 ± 0.0003 Å
b	13.0872 ± 0.0004 Å
c	15.6977 ± 0.0005 Å
α	111.029 ± 0.001°
β	90.575 ± 0.001°
γ	108.683 ± 0.001°
Cell volume	1738.24 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.02 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.166
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1514729.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514729.cif
110237	2014-04-18	cif/ Adding structures of 1514729, 1514730, 1514731 via cif-deposit CGI script.	1514729.cif