Crystallography Open Database

Information card for entry 7245044

Preview

Coordinates	7245044.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H40 As2 Ni O4 S4
Calculated formula	C52 H40 As2 Ni O4 S4
SMILES	[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Ni]12(SC(=O)C(=O)S2)SC(=O)C(=O)S1
Title of publication	Bulky countercation effects on the crystal packing of anionic dithiooxalato-containing Ni(II), Pd(II) and Pt(II) complexes: spectroscopic-redox correlations
Authors of publication	Julve, Miguel; El Alouani Dahmouni, Nadia; Switlicka, Anna; Machura, B.; Moliner, Fernando Nicolás; Rabelo, Renato; Ruiz-Garcia, Rafael; Stiriba, Salah-Eddine; Cano, Joan
Journal of publication	CrystEngComm
Year of publication	2022
a	11.0025 ± 0.0009 Å
b	13.2382 ± 0.0011 Å
c	18.4636 ± 0.0015 Å
α	69.239 ± 0.003°
β	77.795 ± 0.003°
γ	73.53 ± 0.003°
Cell volume	2393 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.0349
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
275945 (current)	2022-06-10	cif/ Adding structures of 7245040, 7245041, 7245042, 7245043, 7245044, 7245045, 7245046, 7245047 via cif-deposit CGI script.	7245044.cif