Information card for entry 7031391

Structure parameters

• Formula: C38 H54 N4 Ni3 O12
• Calculated formula: C38 H54 N4 Ni3 O12
• SMILES: c12ccccc1C=[N]1CC[N]3(CCOCC3)[Ni]3451[O]2[Ni]12([O]6c7ccccc7C=[N]7CC[N]8(CCOCC8)[Ni]867([O]1C(=[O]8)CC)[O]=C(O2)CC)([O]3C(=[O]4)CC)[O]=C(O5)CC
• Title of publication: Syntheses, crystal structures and magnetic properties of a series of μ-phenoxo-μ1,1-carboxylato-μ1,3-carboxylato trinickel(ii) compounds.
• Authors of publication: Bhattacharya, Sagarika; Sasmal, Sujit; Carrella, Luca; Rentschler, Eva; Mohanta, Sasankasekhar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 31
• Pages of publication: 12065 - 12076
• a: 9.5838 ± 0.0003 Å
• b: 18.8156 ± 0.0007 Å
• c: 11.9457 ± 0.0004 Å
• α: 90°
• β: 106.117 ± 0.001°
• γ: 90°
• Cell volume: 2069.44 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0501
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.835
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No