Information card for entry 7004298

Structure parameters

• Formula: C48 H58 Cu2 F12 N14 O8 P2
• Calculated formula: C48 H58 Cu2 F12 N14 O8 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[N](#CC)[Cu]12(OC(=O)c3cccc(C4n5c(C)cc(C)[n]5[Cu]([n]5c(cc(C)n45)C)([N]#CC)(OC(=O)c4cccc(C(n5c(C)cc(C)[n]15)n1c(C)cc([n]21)C)c4)O)c3)O.N#CC.N#CC.O.[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.O
• Title of publication: Nickel(ii), copper(ii), and cobalt(ii) solid-state structures formed through hydrogen bonding with ditopic heteroscorpionate ligands
• Authors of publication: Santillan, Guillermo A.; Carrano, Carl J.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 30
• Pages of publication: 3995 - 4005
• a: 31.159 ± 0.006 Å
• b: 12.94 ± 0.002 Å
• c: 15.606 ± 0.003 Å
• α: 90°
• β: 93.655 ± 0.009°
• γ: 90°
• Cell volume: 6280 ± 2 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No