Information card for entry 7029280

Structure parameters

• Formula: C35 H43 Cl2 N4 Ni3 O15 Y
• Calculated formula: C35 H43 Cl2 N4 Ni3 O15 Y
• SMILES: [Y]12345([O]67[Ni]89%10([n]%11ccccc%11C7)[n]7ccccc7C[O]18[Ni]1([O]79[Ni]86([n]6ccccc6C7)([n]6ccccc6C[O]218)OC(=[O]3)C)(OC(=[O]%10)C)(OC(=O)C)[OH2])([O]=C(O4)C)[O]=C(O5)C.C(Cl)Cl
• Title of publication: Magnetocaloric effect of a series of remarkably isostructural intermetallic [Ni(II)3Ln(III)] cubane aggregates.
• Authors of publication: Wang, Pei; Shannigrahi, Santiranjan; Yakovlev, Nikolai L.; Hor, T. S. Andy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 1
• Pages of publication: 182 - 187
• a: 10.7085 ± 0.0007 Å
• b: 10.7725 ± 0.0007 Å
• c: 18.7974 ± 0.0013 Å
• α: 87.557 ± 0.001°
• β: 75.655 ± 0.001°
• γ: 89.168 ± 0.001°
• Cell volume: 2098.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No