Information card for entry 4318655

Structure parameters

• Formula: C22 H50 Cu3 F6 N7 O10 P S
• Calculated formula: C22 H42 Cu3 F6 N7 O10 P S
• SMILES: [Cu]12(OC3C(=[O]1)O[Cu]14(OC5C(O[Cu]6([O]=5)([N](CC[N]6(C)C)(C)C)[O])=[N]4CC(C[N]=31)(C)C)[OH2])([N](CC[N]2(C)C)(C)C)N=C=S.[P](F)(F)(F)(F)(F)[F-].O.O
• Title of publication: New Oxamato-Bridged Trinuclear CuII-CuII-CuII Complexes with Hydrogen-Bond Supramolecular Structures: Synthesis and Magneto-Structural Studies
• Authors of publication: Javier Tercero; Carmen Diaz; Joan Ribas; José Mahía; Miguel Angel Maestro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5373 - 5381
• a: 6.6897 ± 0.0001 Å
• b: 18.15 Å
• c: 32.1949 ± 0.0004 Å
• α: 90°
• β: 90.082 ± 0.001°
• γ: 90°
• Cell volume: 3909.04 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1315
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No