Crystallography Open Database

Information card for entry 1514731

Preview

Coordinates	1514731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H33 B2 F8 N2 P Pt S2
Calculated formula	C35 H33 B2 F8 N2 P Pt S2
SMILES	[Pt]12([S](c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)[S](CN1C=2N(C)c2ccccc12)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
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	10.295 ± 0.0003 Å
b	9.8283 ± 0.0003 Å
c	34.0318 ± 0.0011 Å
α	90°
β	94.67 ± 0.001°
γ	90°
Cell volume	3431.99 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.95 K
Number of distinct elements	8
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	0.0398
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	1.285
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
176729 (current)	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.	1514731.cif
110237	2014-04-18	cif/ Adding structures of 1514729, 1514730, 1514731 via cif-deposit CGI script.	1514731.cif