Crystallography Open Database

Information card for entry 1513849

Preview

Coordinates	1513849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H40 Cl5 F6 N3 O6 P2 Pt S2
Calculated formula	C38 H40 Cl5 F6 N3 O6 P2 Pt S2
SMILES	[Pt]12(Cl)[P](c3ccccc3)(c3ccccc3)CCN3N2N(CC[P]1(c1ccccc1)c1ccccc1)C1=C3CCCC1.ClCCl.ClCCl.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Cation‒cation bonding in nitrenium metal complexes
Authors of publication	Tulchinsky, Yuri; Kozuch, Sebastian; Saha, Prasenjit; Botoshansky, Mark; Shimon, Linda J. W.; Gandelman, Mark
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	4
Pages of publication	1305
a	26.8737 ± 0.0003 Å
b	12.5922 ± 0.0002 Å
c	16.0468 ± 0.0001 Å
α	90°
β	120.726 ± 0.001°
γ	90°
Cell volume	4667.93 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	9
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	1513849.cif
107088	2014-03-17	cif/ Adding structures of 1513846, 1513847, 1513848, 1513849, 1513850 via cif-deposit CGI script.	1513849.cif