Information card for entry 2021418

Structure parameters

• Chemical name: <i>catena</i>-poly[[[tris(nitrato-κ^2^<i>O</i>,<i>O</i>')gadolinium(III)]-bis{μ-<i>N</i>,<i>N</i>'-bis[(1-oxidopyridin-1-ium-3-yl)methyl]-1,8:4,5-naphthalenetetracarboxdiimide-κ^2^<i>O</i>:<i>O</i>'}-[tris(nitrato-κ^2^<i>O</i>,<i>O</i>')gadolinium(III)]-μ-<i>N</i>,<i>N</i>'-bis[(1-oxidopyridin-1-ium-3-yl)methyl]-1,8:4,5-naphthalenetetracarboxdiimide-κ^2^<i>O</i>:<i>O</i>'] methanol disolvate]
• Formula: C40 H28 Gd N9 O19
• Calculated formula: C40 H28 Gd N9 O19
• SMILES: [Gd]1234([O]=N(=O)O1)(ON(=O)=[O]2)(ON(=[O]3)=O)([O]=n1cccc(c1)CN1C(=O)c2c3c(C1=O)ccc1C(=O)N(C(=O)c(c31)cc2)Cc1cccn(c1)=[O][Gd]1235([O]=N(=O)O1)(ON(=O)=[O]2)(ON(=[O]3)=O)[O]=n1cccc(c1)CN1C(=O)c2ccc3C(=O)N(C(=O)c6ccc(C1=O)c2c36)Cc1cccn(c1)=[O][Gd]123(ON(=O)=[O]1)(ON(=O)=[O]2)(ON(=[O]3)=O)([O]=n1cccc(c1)CN1C(=O)c2ccc3C(=O)N(C(=O)c6ccc(C1=O)c2c36)Cc1cccn(=O)c1)[O]=n1cccc(c1)CN1C(=O)c2ccc3C(=O)N(C(=O)c6ccc(C1=O)c2c36)Cc1cccn(=[O]5)c1)[O]=n1cccc(c1)CN1C(=O)c2ccc3C(=O)N(C(=O)c5ccc(C1=O)c2c35)Cc1cccn(c1)=[O][Gd]123([O]=N(=O)O1)(ON(=O)=[O]2)(ON(=[O]3)=O)[O]=n1cccc(c1)CN1C(=O)c2ccc3C(=O)N(C(=O)c5ccc(C1=O)c2c35)Cc1cccn(=[O]4)c1.OC.OC.OC.OC
• Title of publication: Four isostructural lanthanide(III) coordination compounds based on a new <i>N</i>-oxydic pyridyl naphthalenediimide ligand: synthesis and characterization
• Authors of publication: Xiang, Zheng; Shan, Yue-Bin; Li, Tao; Huang, Chang-Cang; Huang, Xi-He; Lin, Mei-Jin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 38 - 45
• a: 9.8335 ± 0.0006 Å
• b: 15.3314 ± 0.0009 Å
• c: 16.0227 ± 0.0013 Å
• α: 109.641 ± 0.006°
• β: 103.642 ± 0.006°
• γ: 106.064 ± 0.005°
• Cell volume: 2036.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes