Information card for entry 7041232

Structure parameters

• Formula: C34 H50 Cl2 N12 Ni2 O14
• Calculated formula: C34 H50 Cl2 N12 Ni2 O14
• SMILES: C(#[N][Ni]123([N]#CC)[NH](Cc4c([O]2[Ni]25([N]#CC)([N]#CC)[NH](Cc6c(ccc(c6)N(=O)=O)[O]35)CCC[NH]2C)ccc(c4)N(=O)=O)CCC[NH]1C)C.CC#N.Cl(=O)(=O)(=O)[O-].CC#N.Cl(=O)(=O)(=O)[O-]
• Title of publication: Dependence of magnetic coupling on ligands at the axial positions of Ni(II) in phenoxido bridged dimers: experimental observations and DFT studies.
• Authors of publication: Mondal, Monotosh; Giri, Sanjib; Guha, Pampa M.; Ghosh, Ashutosh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 3
• Pages of publication: 697 - 708
• a: 8.56 ± 0.005 Å
• b: 11.494 ± 0.005 Å
• c: 12.839 ± 0.005 Å
• α: 98.218 ± 0.005°
• β: 100.254 ± 0.005°
• γ: 109.322 ± 0.005°
• Cell volume: 1145 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No