Information card for entry 7057713

Structure parameters

• Formula: C36 H52 N8 Ni4 O18 S2
• Calculated formula: C36 H52 N8 Ni4 O18 S2
• Title of publication: Anion coordination directed synthesis patterns for [Ni4] aggregates: structural changes for thiocyanate coordination and ligand arm hydrolysis
• Authors of publication: Das, Manisha; Herchel, Radovan; Trávníček, Zdeněk; Bertolasi, Valerio; Ray, Debashis
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 20
• Pages of publication: 16717
• a: 12.0157 ± 0.0014 Å
• b: 25.622 ± 0.003 Å
• c: 20.278 ± 0.002 Å
• α: 90°
• β: 95.703 ± 0.005°
• γ: 90°
• Cell volume: 6212 ± 1.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1136
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.2761
• Weighted residual factors for all reflections included in the refinement: 0.2931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No