Information card for entry 7029276

Structure parameters

• Formula: C35 H43 Cl2 Gd N4 Ni3 O15
• Calculated formula: C35 H43 Cl2 Gd N4 Ni3 O15
• SMILES: [Gd]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: 10.6729 ± 0.0007 Å
• b: 10.7918 ± 0.0007 Å
• c: 18.8925 ± 0.0013 Å
• α: 87.78 ± 0.001°
• β: 75.783 ± 0.001°
• γ: 87.955 ± 0.001°
• Cell volume: 2107 ± 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: 0.0491
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No