Information card for entry 2023469

Structure parameters

• Chemical name: Poly[tetraaquabis[4,7-bis(1<i>H</i>-pyrazol-4-yl)benzo[<i>c</i>][1,2,5]thiadiazole][μ~4~-5,5'-(1,3,6,8-tetraoxo-1,3,6,8-tetrahydrobenzo[<i>lmn</i>][3,8]phenanthroline-2,7-diyl)diisophthalato]dinickel(II)]
• Formula: C60 H50 N16 Ni2 O19 S2
• Calculated formula: C60 H50 N16 Ni2 O19 S2
• Title of publication: An Ni-based coordination polymer with a bamboo-like crystal structure.
• Authors of publication: Li, Yi; Xie, Wang; Lin, Chen
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 5
• Pages of publication: 377 - 380
• a: 9.5384 ± 0.0004 Å
• b: 10.1543 ± 0.0004 Å
• c: 16.2521 ± 0.0008 Å
• α: 81.511 ± 0.003°
• β: 75.79 ± 0.003°
• γ: 75.92 ± 0.003°
• Cell volume: 1473.62 ± 0.11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.2316
• Weighted residual factors for all reflections included in the refinement: 0.2474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No