Information card for entry 7018914

Structure parameters

• Formula: C8 H20 B2 F8 Ni O2 S4
• Calculated formula: C8 H20 B2 F8 Ni O2 S4
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C1C[S]2CC[S]3CC[S]4CC[S]1[Ni]234([OH2])[OH2]
• Title of publication: Chemo-switched chromatic, magnetic and structural changes with retention of molecular crystallinity, Ni(12aneS(4))(BF(4))(2).
• Authors of publication: Churchard, Andrew J.; Derzsi, Mariana; Jagličić, Zvonko; Remhof, Arndt; Grochala, Wojciech
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 5172 - 5176
• a: 18.5287 ± 0.0005 Å
• b: 15.2433 ± 0.0004 Å
• c: 13.3682 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3775.69 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Goodness-of-fit parameter for all reflections: 0.0435
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.80035 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No