Information card for entry 7229957

Structure parameters

• Formula: C80.75 H93.25 N6.25 Ni2 O11.5 S8
• Calculated formula: C80.75 H93.25 N6.25 Ni2 O11.5 S8
• Title of publication: Molecular tectonics: high dimensional coordination networks based on methylenecarboxylate-appended tetramercaptothiacalix[4]arene in the 1,3-alternate conformation
• Authors of publication: Ovsyannikov, A. S.; Ferlay, S.; Solovieva, S. E.; Antipin, I. S.; Konovalov, A. I.; Kyritsakas, N.; Hosseini, M. W.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 8
• Pages of publication: 1130
• a: 24.5031 ± 0.0008 Å
• b: 45.605 ± 0.002 Å
• c: 19.9347 ± 0.0009 Å
• α: 90°
• β: 122.298 ± 0.001°
• γ: 90°
• Cell volume: 18829.7 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2185
• Residual factor for significantly intense reflections: 0.1203
• Weighted residual factors for significantly intense reflections: 0.2951
• Weighted residual factors for all reflections included in the refinement: 0.3364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No