Crystallography Open Database

Information card for entry 7246199

Preview

Coordinates	7246199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H32 Hg2 N8 Ni2 O4 S4
Calculated formula	C38 H32 Hg2 N8 Ni2 O4 S4
SMILES	[Hg]12(SC#N)(SC#[N][Hg]3(SC#N)(SC#[N]2)[O]2[Ni]45[O]3c3ccccc3C=[N]4CCC[N]5=Cc3c2cccc3)[O]2[Ni]34[O]1c1ccccc1C=[N]3CCC[N]4=Cc1c2cccc1
Title of publication	Influence of non-covalent interactions on the coordination geometry of Ni(ii) in Ni(ii)–M(ii) complexes (M = Zn and Hg) with a salen-type N2O2 Schiff base ligand and thiocyanate ion as the coligand
Authors of publication	Das, Lakshmi Kanta; Bhunia, Pradip; Gomila, Rosa M.; Frontera, Antonio; Ghosh, Ashutosh
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	9
Pages of publication	1393 - 1402
a	9.222 ± 0.005 Å
b	9.277 ± 0.005 Å
c	13.294 ± 0.005 Å
α	75.339 ± 0.005°
β	74.263 ± 0.005°
γ	72.671 ± 0.005°
Cell volume	1026.5 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
281455 (current)	2023-03-04	cif/ Updating files of 7246198, 7246199 Original log message: Adding full bibliography for 7246198--7246199.cif.	7246199.cif
280562	2023-01-25	cif/ Adding structures of 7246198, 7246199 via cif-deposit CGI script.	7246199.cif