Information card for entry 2108621

Structure parameters

• Chemical name: Diaqua-bis(pyridine-2-carboxamide-N,O)-nickel(ii) bis(2,6-pyridinedicarboxylato)-nickel(ii) 4.67-hydrate
• Formula: C26 H31.34 N6 Ni2 O16.67
• Calculated formula: C26 H31.34 N6 Ni2 O16.67
• Title of publication: Crystal and molecular structure of [Ni{2-H~2~NC(=O)C~5~H~4~N}~2~(H~2~O)~2~][Ni{2,6-(O~2~C)~2~C~5~H~3~N}~2~]·4.67H~2~O; DFT studies on hydrogen bonding energies in the crystal
• Authors of publication: Chahkandi, Mohammad; Keivanloo Shahrestanaki, Abolfazl; Mirzaei, Masoud; Nawaz Tahir, Muhammad; Mague, Joel T.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• a: 10.1294 ± 0.0007 Å
• b: 12.2011 ± 0.0009 Å
• c: 14.243 ± 0.0011 Å
• α: 82.035 ± 0.004°
• β: 74.232 ± 0.003°
• γ: 79.373 ± 0.003°
• Cell volume: 1657.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0612
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes