Information card for entry 7208725

Structure parameters

• Formula: C67 H62 Cl2 N8 Ni O9
• Calculated formula: C67 H62 Cl N8 Ni O5
• SMILES: [Ni]([n]1cn(c(c1c1ccccc1)c1ccccc1)C)([n]1cn(c(c1c1ccccc1)c1ccccc1)C)([n]1cn(c(c1c1ccccc1)c1ccccc1)C)[n]1cn(c(c1c1ccccc1)c1ccccc1)C.O=C(C)C.Cl(=O)(=O)(=O)[O-]
• 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: 23.7034 ± 0.0005 Å
• b: 11.7726 ± 0.0003 Å
• c: 22.0772 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6160.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No