Information card for entry 2022002

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[tetraaquanickel(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] bis(6-chloronicotinate) tetrahydrate]
• Formula: C22 H30 Cl2 N4 Ni O12
• Calculated formula: C22 H30 Cl2 N4 Ni O12
• SMILES: [Ni]([n]1ccc(cc1)c1ccncc1)([OH2])([OH2])([n]1ccc(cc1)c1cc[n]([Ni]([OH2])([OH2])([OH2])[OH2])cc1)([OH2])[OH2].Clc1ncc(cc1)C(=O)[O-].O.O.Clc1ncc(cc1)C(=O)[O-].O.O.Clc1ncc(cc1)C(=O)[O-].O.O.Clc1ncc(cc1)C(=O)[O-].O.O
• Title of publication: Synthesis and crystal structure of a 6-chloronicotinate salt of a one-dimensional cationic nickel(II) coordination polymer with 4,4′-bipyridine
• Authors of publication: Politeo, Nives; Pisačić, Mateja; Đaković, Marijana; Sokol, Vesna; Kukovec, Boris-Marko
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• Pages of publication: 599
• a: 10.7997 ± 0.0003 Å
• b: 11.2319 ± 0.0002 Å
• c: 12.0225 ± 0.0003 Å
• α: 90°
• β: 95.184 ± 0.002°
• γ: 90°
• Cell volume: 1452.38 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes