Information card for entry 1548491

Structure parameters

• Formula: C14 H30 Cl4 N4 Ni O4
• Calculated formula: C14 H30 Cl4 N4 Ni O4
• SMILES: [Ni](Cl)(Cl)(Cl)([N]12CC[N+](CC1)(CC2)C)[N]12CC[N+](CC1)(CC2)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Probing the origin of the giant magnetic anisotropy in trigonal bipyramidal Ni(ii) under high pressure.
• Authors of publication: Craig, Gavin A.; Sarkar, Arup; Woodall, Christopher H.; Hay, Moya A.; Marriott, Katie E. R.; Kamenev, Konstantin V.; Moggach, Stephen A.; Brechin, Euan K.; Parsons, Simon; Rajaraman, Gopalan; Murrie, Mark
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1551 - 1559
• a: 12.3181 ± 0.0007 Å
• b: 12.8429 ± 0.0007 Å
• c: 13.038 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2062.61 ± 0.17 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Ambient diffracton pressure: 580 kPa
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for all reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0411
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No