Information card for entry 7246199

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 ų
• 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 Fobs: No