Crystallography Open Database

Information card for entry 1513846

Preview

Coordinates	1513846.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Gandelman-58 (Yuri)
Formula	C39 H40 Cl4 F6 N3 O6 P2 Pt S2
Calculated formula	C39 H40 Cl4 F6 N3 O6 P2 Pt S2
SMILES	[Pt]12([P](CCN3N2N(CC[P]1(c1ccccc1)c1ccccc1)C1=C3CCCC1)(c1ccccc1)c1ccccc1)C.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	20.729 ± 0.001 Å
b	16.7382 ± 0.0008 Å
c	13.9693 ± 0.0007 Å
α	90°
β	93.679 ± 0.002°
γ	90°
Cell volume	4836.9 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0403
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.257
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.	1513846.cif
107088	2014-03-17	cif/ Adding structures of 1513846, 1513847, 1513848, 1513849, 1513850 via cif-deposit CGI script.	1513846.cif