Information card for entry 7702312

Structure parameters

• Formula: C38 H33 Cl6 N10 Na2 Ni2 O7.5
• Calculated formula: C38 H33 Cl6 N10 Na2 Ni2 O7.5
• SMILES: [Ni]1234([n]5c([O]1[Na]1([OH2][Na]([O]3c3[n]2c(ccc3)Cl)([N]#CC)([N]#CC)([OH2]1)[O]1[Ni]23([n]6c1cccc6Cl)([n]1c(O2)cccc1Cl)[n]1c(O3)cccc1Cl)([N]#CC)[N]#CC)cccc5Cl)[n]1c(O4)cccc1Cl
• Title of publication: Heterobimetallic nickel–sodium and cobalt–sodium complexes of pyridonate ligands
• Authors of publication: Brechin, Euan K.; Gilby, Liam M.; Gould, Robert O.; Harris, Steven G.; Parsons, Simon; Winpenny, Richard E. P.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 16
• Pages of publication: 2657
• a: 16.4177 ± 0.0015 Å
• b: 9.1699 ± 0.0005 Å
• c: 31.597 ± 0.002 Å
• α: 90°
• β: 91.096 ± 0.011°
• γ: 90°
• Cell volume: 4756 ± 0.6 ų
• Cell temperature: 220 ± 0.2 K
• Ambient diffraction temperature: 220 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections: 0.1268
• Weighted residual factors for significantly intense reflections: 0.1019
• Goodness-of-fit parameter for all reflections: 1.052
• Goodness-of-fit parameter for significantly intense reflections: 1.073
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No