Information card for entry 2021037

Structure parameters

• Chemical name: Bis[2,6-bis(1<i>H</i>-benzimidazol-2-yl-κ<i>N</i>^3^)pyridine-κ<i>N</i>]nickel(II) sulfate
• Formula: C38 H26 N10 Ni O4 S
• Calculated formula: C38 H26 N10 Ni O4 S
• SMILES: [Ni]1234([n]5c6ccccc6[nH]c5c5[n]1c(ccc5)c1[n]2c2c([nH]1)cccc2)[n]1c2ccccc2[nH]c1c1[n]3c(ccc1)c1[n]4c2c([nH]1)cccc2.S(=O)(=O)([O-])[O-]
• Title of publication: Topological study of diverse hydrogen-bonded patterns found in a system of a nickel(II) complex and the sulfate anion
• Authors of publication: Harvey, Miguel Angel; Suarez, Sebastián; Zolotarev, Pavel N.; Proserpio, Davide M.; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• a: 9.8015 ± 0.0006 Å
• b: 20.9572 ± 0.0015 Å
• c: 21.7012 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4457.7 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1296
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.2095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes