Information card for entry 7208722

Structure parameters

• Formula: C68 H68 Cl4 N8 Ni2 O2
• Calculated formula: C68 H68 Cl4 N8 Ni2 O2
• SMILES: OCC.c1n(C)c(c(c2ccccc2)[n]1[Ni]([n]1cn(c(c1c1ccccc1)c1ccccc1)C)([n]1cn(c(c1c1ccccc1)c1ccccc1)C)[n]1cn(c(c1c1ccccc1)c1ccccc1)C)c1ccccc1.[Ni](Cl)(Cl)([Cl-])[Cl-].OCC
• Title of publication: Supramolecular patterns of cationic and neutral Ni(ii) complexes from the interplay of hydrogen-bonding, stacking interactions and metal-coordination motifs
• Authors of publication: Kounavi, Konstantina A.; Moushi, Eleni E.; Manos, Manolis J.; Papatriantafyllopoulou, Constantina; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 6492
• a: 11.6264 ± 0.0002 Å
• b: 24.3482 ± 0.0003 Å
• c: 22.2375 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6295.03 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No