Information card for entry 1520090

Structure parameters

• Chemical name: pyridine-2,6-dicarboxylato-2,6-bis(hydroxymethyl)pyridine-nickel(II) monohydrate
• Formula: C14 H14 N2 Ni O7
• Calculated formula: C14 H14 N2 Ni O7
• SMILES: [Ni]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)[OH]Cc1[n]4c(ccc1)C[OH]2.O
• Title of publication: A mononuclear Ni(ii) complex: a field induced single-molecule magnet showing two slow relaxation processes.
• Authors of publication: Miklovič, Jozef; Valigura, Dušan; Boča, Roman; Titiš, Ján
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 28
• Pages of publication: 12484 - 12487
• a: 6.585 ± 0.001 Å
• b: 25.608 ± 0.004 Å
• c: 8.656 ± 0.001 Å
• α: 90°
• β: 96.73 ± 0.01°
• γ: 90°
• Cell volume: 1449.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1499
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No