Information card for entry 7043737

Structure parameters

• Formula: C48 H67.5 N18 Na2.5 Ni2 O25
• Calculated formula: C48 H46 N18 Na2.5 Ni2 O25.0003
• Title of publication: Synthetic ability of dinuclear mesocates containing 1,3-bis(diazinecarboxamide)benzene bridging ligands to form complexes of increased nuclearity. Crystal structures, magnetic properties and theoretical studies.
• Authors of publication: Palacios, Maria A.; Morlieras, Jessica; Herrera, Juan Manuel; Mota, Antonio J.; Brechin, Euan K.; Triki, Smail; Colacio, Enrique
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.9631 ± 0.0004 Å
• b: 13.9631 ± 0.0004 Å
• c: 21.1354 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3568.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No