Information card for entry 4349092

Structure parameters

• Formula: C114 H119 N25 Ni8 O26 S4
• Calculated formula: C108 H97 N17 Ni8 O26 S4
• SMILES: [Ni]1234([N]5=Cc6cc(cc7C=[N]8[Ni]9([N]#CC)([O]([Ni]%10%11%12([N](=Cc%13c%14c(C=[N]%15[Ni]%16([O]([Ni]%17%18%19([N](=Cc%20cc(cc%21C=[N]%22[Ni]%23([N]#CC)([O]%18c%20%21)([O]([Ni]%18%20%21([N]#CC)[N](=Cc%24cc(cc%25C=[N]%26[Ni]([O]%18c%24%25)([OH2])([O]1c1ccccc%261)([OH]%20)[O]4c1c5cccc1)SC)c1ccccc1[O]%23%21)c1ccccc%221)[OH]%19)SC)c1ccccc1[O]%16%17)[OH2])c1ccccc%151)([OH2])([O]%10%14)[OH]%11)cc(c%13)SC)c1ccccc1[O]9%12)[N]#CC)c1ccccc81)([O]2c67)[OH]3)SC)[OH2].c1(ccccc1)C#N.c1(ccccc1)C#N.CC#N.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Thioether-terminated nickel(ii) coordination clusters with {Ni6} horseshoe- and {Ni8} rollercoaster-shaped cores
• Authors of publication: Schmitz, Sebastian; van Leusen, Jan; Ellern, Arkady; Kögerler, Paul; Monakhov, Kirill Yu.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 523
• a: 17.742 ± 0.008 Å
• b: 18.183 ± 0.008 Å
• c: 20.695 ± 0.009 Å
• α: 90.191 ± 0.008°
• β: 95.03 ± 0.009°
• γ: 113.761 ± 0.008°
• Cell volume: 6081 ± 5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1993
• Residual factor for significantly intense reflections: 0.119
• Weighted residual factors for significantly intense reflections: 0.2939
• Weighted residual factors for all reflections included in the refinement: 0.357
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No