Information card for entry 7038019

Structure parameters

• Chemical name: Ni2Dy2C48 H46N4O24
• Formula: C48 H46 Dy2 N4 Ni2 O24
• Calculated formula: C48 H46 Dy2 N4 Ni2 O24
• SMILES: c12cccc3c1[O]1[Dy]45678([O]3C)([O]=C3[O]7[Dy]79%10%11%12([O]%13c%14c(cccc%14[O]7C)C=[N](c7ccccc7)[Ni]7%13([O]9c9c(cccc9[O]%10C)C=[O]7)([OH]C)O3)([O]=C([O]8%11)O[Ni]31([OH]C)([N](=C2)c1ccccc1)[O]5c1c(cccc1[O]6C)C=[O]3)ON(=[O]%12)=O)ON(=[O]4)=O
• Title of publication: Heteronuclear Ni(ii)-Ln(iii) (Ln = La, Pr, Tb, Dy) complexes: synthesis and single-molecule magnet behaviour.
• Authors of publication: Upadhyay, Apoorva; Das, Chinmoy; Langley, Stuart K.; Murray, Keith S.; Srivastava, Anant K.; Shanmugam, Maheswaran
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 8
• Pages of publication: 3616 - 3626
• a: 12.53 ± 0.005 Å
• b: 12.446 ± 0.004 Å
• c: 20.918 ± 0.008 Å
• α: 90°
• β: 102.904 ± 0.005°
• γ: 90°
• Cell volume: 3180 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0802
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No