Information card for entry 4340696

Structure parameters

• Formula: C56 H61 Mn N4 Ni2 O12
• Calculated formula: C56 H61 Mn N4 Ni2 O12
• Title of publication: Ferro- to Antiferromagnetic Crossover Angle in Diphenoxido- and Carboxylato-Bridged Trinuclear Ni(II)2-Mn(II) Complexes: Experimental Observations and Theoretical Rationalization.
• Authors of publication: Seth, Piya; Figuerola, Albert; Jover, Jesús; Ruiz, Eliseo; Ghosh, Ashutosh
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 9296 - 9305
• a: 10.8407 ± 0.0009 Å
• b: 14.177 ± 0.0012 Å
• c: 18.5894 ± 0.0016 Å
• α: 90.611 ± 0.004°
• β: 92.259 ± 0.004°
• γ: 104.275 ± 0.003°
• Cell volume: 2766 ± 0.4 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: 0.0575
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No