Information card for entry 7041233

Structure parameters

• Formula: C29 H41 Cl N10 Ni2 O10 S
• Calculated formula: C29 H41 Cl N10 Ni2 O10 S
• 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: 12.168 ± 0.003 Å
• b: 18.552 ± 0.004 Å
• c: 17.396 ± 0.004 Å
• α: 90°
• β: 98.985 ± 0.003°
• γ: 90°
• Cell volume: 3878.8 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0974
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No