Information card for entry 7004301

Structure parameters

• Formula: C36 H38 Cu2 N8 O27 S
• Calculated formula: C36 H38 Cu2 N8 O27 S
• SMILES: [Cu]12([n]3c(cc(C)n3C(c3cccc(C(=O)O[Cu]4([n]5c(cc(C)n5C(c5cccc(C(=O)O2)c5)n2c(cc(C)[n]42)C)C)([OH2])[OH2])c3)n2c(cc(C)[n]12)C)C)([OH2])[OH2].S(=O)(=O)([O-])[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.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: 13.417 ± 0.003 Å
• b: 15.146 ± 0.004 Å
• c: 15.497 ± 0.004 Å
• α: 74.997 ± 0.011°
• β: 65.181 ± 0.008°
• γ: 82.622 ± 0.009°
• Cell volume: 2760.2 ± 1.2 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No