Information card for entry 7022454

Structure parameters

• Formula: C63 H65 Cl N4 Ni2 O22 Y2
• Calculated formula: C63 H65 Cl N4 Ni2 O22 Y2
• SMILES: [Y]12345([O]67[Y]89%10([O]%11%12[Ni]%136([O]1([Ni]1%11([O]28Cc2[n]1cccc2)([O]=C(O5)c1ccccc1)[n]1ccccc1C%12)Cc1[n]%13cccc1)([O]=C(O%10)c1ccccc1)[n]1ccccc1C7)([O]=C(O9)c1ccccc1)(OC(=[O]4)c1ccccc1)[OH]C)(OC(=[O]3)c1ccccc1)[OH]C.Cl(=O)(=O)(=O)[O-].OC.OC
• Title of publication: Systematic studies of the structures and magnetic properties for a family of cubane complexes with the formula: [M2Ln2] (Ln = Dy, Gd; M = Ni, Zn) and [Ni2Y2].
• Authors of publication: Yu, Wan-Rong; Lee, Gene-Hsian; Yang, En-Che
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 11
• Pages of publication: 3941 - 3949
• a: 19.127 ± 0.002 Å
• b: 14.7562 ± 0.0018 Å
• c: 23.539 ± 0.003 Å
• α: 90°
• β: 99.939 ± 0.003°
• γ: 90°
• Cell volume: 6544 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No