Information card for entry 4501846

Structure parameters

• Common name: trans-bis(6-hydroxypicolinato-N,O)bis(pyridine)nickel(II) pyridine solvate
• Chemical name: trans-bis(6-hydroxypyridine-2-carboxylato-N,O)bis(pyridine) nickel(II) pyridine solvate
• Formula: C27 H23 N5 Ni O6
• Calculated formula: C27 H23 N5 Ni O6
• SMILES: [Ni]12([n]3c(cccc3O)C(=O)O1)([n]1c(cccc1O)C(=O)O2)([n]1ccccc1)[n]1ccccc1.n1ccccc1
• Title of publication: Disappearing and Concomitant Polymorphism of Nickel(II) Complexes with 6-Hydroxypicolinic Acid. Structural and Density Functional Theory Studies
• Authors of publication: Kukovec, Boris-Marko; Vaz, Pedro D.; Calhorda, Maria José; Popović, Zora
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 3685
• a: 10.9683 ± 0.0006 Å
• b: 13.2557 ± 0.0006 Å
• c: 17.9843 ± 0.0008 Å
• α: 90°
• β: 105.81 ± 0.005°
• γ: 90°
• Cell volume: 2515.9 ± 0.2 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: 0.1484
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No