Information card for entry 7057714

Structure parameters

• Formula: C45 H72 N6 Ni4 O22.5
• Calculated formula: C45 H70 N6 Ni4 O22.5
• 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: 11.186 ± 0.003 Å
• b: 12.76 ± 0.004 Å
• c: 19.351 ± 0.005 Å
• α: 95.105 ± 0.007°
• β: 95.35 ± 0.007°
• γ: 94.242 ± 0.007°
• Cell volume: 2729.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No