Information card for entry 1512741

Structure parameters

• Formula: C36 H32 Cd N6 Ni2 O4 S2
• Calculated formula: C36 H32 Cd N6 Ni2 O4 S2
• SMILES: [Cd]12(N=C=S)(N=C=S)([O]3[Ni]45[N](=Cc6c3cccc6)CCC[N]4=Cc3ccccc3[O]15)[O]1[Ni]34[N](=Cc5c1cccc5)CCC[N]3=Cc1ccccc1[O]24
• Title of publication: Hetero-metallic trinuclear nickel(II)-cadmium(II) complexes of a salicylaldimine ligand with thiocyanate, cyanate and azide ions: Isolation of a pair of polymorphs with thiocyanate ion
• Authors of publication: Lakshmi Kanta Das; Michael G.B. Drew; Ashutosh Ghosh
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 393
• Pages of publication: 247 - 254
• a: 11.0391 ± 0.0003 Å
• b: 16.4365 ± 0.0004 Å
• c: 19.2764 ± 0.0005 Å
• α: 90°
• β: 90.517 ± 0.002°
• γ: 90°
• Cell volume: 3497.45 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.2412
• Weighted residual factors for all reflections included in the refinement: 0.2526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No