Information card for entry 2023343

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[(1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)nickel(II)]-μ~2~-sulfato-κ^2^<i>O</i>^3^:<i>O</i>^4^] hemi[4,4',4'',4'''-(2,2',4,4',6,6'-hexamethyl-[1,1'-biphenyl]-3,3',5,5'-tetrayl)tetrabenzoic acid] nonahydrate]
• Formula: C66 H86 N8 Ni2 O16 S2
• Calculated formula: C66 H86 N8 Ni2 O16 S2
• Title of publication: Syntheses and structures of two coordination polymers formed by Ni(cyclam)2+ cations and sulfate anions
• Authors of publication: Tsymbal, Liudmyla V.; Andriichuk, Irina L.; Bahrin, Lucian G.; Lampeka, Yaroslaw D.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• a: 12.1299 ± 0.0005 Å
• b: 18.5163 ± 0.0011 Å
• c: 35.621 ± 0.002 Å
• α: 90°
• β: 94.777 ± 0.004°
• γ: 90°
• Cell volume: 7972.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1881
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No