Information card for entry 7224956

Structure parameters

• Formula: C21 H30 Cd Cl2 N2 Ni O7
• Calculated formula: C21 H30 Cd Cl2 N2 Ni O7
• SMILES: [Cd]123(Cl)(Cl)[O](C)c4c5[O]2[Ni]26([OH]C)([OH]C)[O]3c3c([O]1C)cccc3C=[N]2CCC[N]6=Cc5ccc4.O
• Title of publication: Exploration of unconventional π‒hole and C‒H⋯H‒C types of supramolecular interactions in a trinuclear Cd(ii) and a heteronuclear Cd(ii)‒Ni(ii) complex and experimental evidence for preferential site selection of the ligand by 3d and 4d metal ions
• Authors of publication: Banerjee, Saikat; Bauzá, Antonio; Frontera, Antonio; Saha, Amrita
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 45
• Pages of publication: 39376
• a: 10.2934 ± 0.0004 Å
• b: 15.9246 ± 0.0005 Å
• c: 15.9021 ± 0.0005 Å
• α: 90°
• β: 102.203 ± 0.002°
• γ: 90°
• Cell volume: 2547.75 ± 0.15 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No