Information card for entry 7209135

Structure parameters

• Formula: C29 H20 Cu N2 O12 S2
• Calculated formula: C29 H20 Cu N2 O12 S2
• Title of publication: Control over the preparation of two pH-dependent Cu(ii) supramolecular isomers based on 1,3,5-benzenetricarboxylic acid and the bis(4-pyridylthio)methane ligand
• Authors of publication: Lago, Ana Belén; Carballo, Rosa; Rodríguez-Hermida, Sabina; Vázquez-López, Ezequiel M.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 1563
• a: 25.54 ± 0.005 Å
• b: 5.14 ± 0.001 Å
• c: 22.306 ± 0.005 Å
• α: 90°
• β: 117.73 ± 0.03°
• γ: 90°
• Cell volume: 2591.9 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0462
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.789 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No