Crystallography Open Database

Information card for entry 7714130

Preview

Coordinates	7714130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 Cl I N2 Pt S
Calculated formula	C18 H12 Cl I N2 Pt S
SMILES	[Pt]1(c2sc3c(c2c2[n]1cccc2)cccc3)(Cl)[n]1ccc(I)cc1
Title of publication	X/Y Platinum(II) complexes: some features of supramolecular assembly via halogen bonding
Authors of publication	Gitlina, Anastasiia Yu.; Petrovskii, Stanislav; Luginin, Maksim; Melnikov, Alexei S.; Rychagova, Elena A.; Ketkov, Sergey Yu.; Grachova, Elena V.
Journal of publication	Dalton Transactions
Year of publication	2023
a	16.2664 ± 0.0003 Å
b	9.3324 ± 0.0002 Å
c	23.3511 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3544.8 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0193
Residual factor for significantly intense reflections	0.0173
Weighted residual factors for significantly intense reflections	0.0372
Weighted residual factors for all reflections included in the refinement	0.0379
Goodness-of-fit parameter for all reflections included in the refinement	1.148
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
286833 (current)	2023-10-07	cif/ Adding structures of 7714125, 7714126, 7714127, 7714128, 7714129, 7714130, 7714131, 7714132, 7714133 via cif-deposit CGI script.	7714130.cif