Information card for entry 7219392

Structure parameters

• Formula: C66 H58 Cl N12 Ni2 O25 Ta
• Calculated formula: C66 H58 Cl N12 Ni2 O25 Ta
• SMILES: c1cccc2c3cccc[n]3[Ni]34([n]12)([n]1ccccc1c1cccc[n]31)[n]1ccccc1c1cccc[n]41.c1cccc2c3cccc[n]3[Ni]34([n]12)([n]1ccccc1c1cccc[n]31)[n]1ccccc1c1cccc[n]41.C1(=O)C(=O)O[Ta]23(=O)(O1)(OC(C(=O)O2)=O)OC(=O)C(=O)O3.O.O.O.O.O.O.O.O.O.O.O.O.[Cl-]
• Title of publication: Crystal disassembly and reassembly of heterometallic NiII‒TaVoxalate compounds
• Authors of publication: Dubraja, Lidija Androš; Matković-Čalogović, Dubravka; Planinić, Pavica
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2021
• a: 14.9775 ± 0.0002 Å
• b: 21.8439 ± 0.0002 Å
• c: 22.3074 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7298.25 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No