Information card for entry 7041279

Structure parameters

• Formula: C66 H84 Cl2 N6 Nd Ni2 O20
• Calculated formula: C66 H84 Cl2 N6 Nd Ni2 O20
• SMILES: [Nd]1234([O]5[Ni]6789[N]%10(CC[N]6(CC[N]7(CC%10)Cc6c(c(cc(c6)C)OC)[O]29)Cc2c(c(cc(c2)C)OC)[O]18)Cc1c5c(cc(c1)C)OC)[O]1[Ni]2567[N]8(CC[N]2(CC[N]5(CC8)Cc2c(c(cc(c2)C)OC)[O]47)Cc2c(c(cc(c2)C)OC)[O]36)Cc2c1c(cc(c2)C)OC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Solution and solid state structures and magnetism of a series of linear trinuclear compounds with a hexacoordinate Ln(III) and two terminal Ni(II) centers.
• Authors of publication: Comba, Peter; Enders, Markus; Großhauser, Michael; Hiller, Markus; Müller, Dennis; Wadepohl, Hubert
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 46
• Journal issue: 1
• Pages of publication: 138 - 149
• a: 12.94563 ± 0.00015 Å
• b: 25.5344 ± 0.0003 Å
• c: 22.9043 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7571.22 ± 0.16 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 7
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No