Crystallography Open Database

Information card for entry 7245047

Preview

Coordinates	7245047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H46 As2 Ni O5 S4
Calculated formula	C55 H46 As2 Ni O5 S4
SMILES	[Ni]12(SC(=O)C(=O)S1)SC(=O)C(=O)S2.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)(C)C
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	10.4267 ± 0.0005 Å
b	52.731 ± 0.002 Å
c	13.8477 ± 0.0006 Å
α	90°
β	100.58 ± 0.002°
γ	90°
Cell volume	7484.2 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	119.99 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0322
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0688
Weighted residual factors for all reflections included in the refinement	0.0694
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	7245047.cif