Information card for entry 7210411

Structure parameters

• Formula: C62 H50 N22 Ni2 O42 U4
• Calculated formula: C62 H50 N22 Ni2 O42 U4
• SMILES: C1=[O][U]23(=O)(ON(=[O]2)=O)(=O)(OC=[O][U]24(O1)(=O)(=O)([O]=N(=O)O2)ON(=[O]4)=O)[O]=N(=O)O3.c12cccc[n]1[Ni]13([n]4c(cccc4)c4[n]1cccc4)([n]1c(c4cccc[n]34)cccc1)[n]1ccccc21.N1(=[O][U]23(=O)(=O)(O1)(ON(=[O]2)=O)ON(=[O]3)=O)=O.c1cccc2c3cccc[n]3[Ni]34([n]12)([n]1ccccc1c1[n]3cccc1)[n]1ccccc1c1cccc[n]41.N1(=[O][U]23(=O)(=O)(O1)(ON(=[O]2)=O)ON(=[O]3)=O)=O
• Title of publication: Uranyl–3d block metal ion heterometallic carboxylate complexes including additional chelating nitrogen donors
• Authors of publication: Thuéry, Pierre
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 33
• Pages of publication: 6533
• a: 11.0756 ± 0.0005 Å
• b: 11.6861 ± 0.0004 Å
• c: 17.838 ± 0.001 Å
• α: 75.754 ± 0.003°
• β: 77.852 ± 0.002°
• γ: 69.903 ± 0.003°
• Cell volume: 2081.34 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No