Information card for entry 4343441

Structure parameters

• Common name: [Cu6L(BO3)OAc(OMe)HOMe]2[BF4]216H2O26CH3OH (5)
• Formula: C124 H264 B4 Cu12 F8 N12 O68
• Calculated formula: C98 H126 B4 Cu12 F8 N12 O26
• Title of publication: Antiferromagnetically Coupled Dimeric Dodecacopper Supramolecular Architectures of Macrocyclic Ligands with a Symmetrical μ6-BO3(3-) Central Moiety.
• Authors of publication: Tandon, Santokh S.; Bunge, Scott D.; Toth, Sara A.; Sanchiz, Joaquin; Thompson, Laurence K.; Shelley, Jacob T.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 6873 - 6884
• a: 14.9843 ± 0.0018 Å
• b: 14.7739 ± 0.0018 Å
• c: 33.108 ± 0.004 Å
• α: 90°
• β: 99.849 ± 0.002°
• γ: 90°
• Cell volume: 7221.3 ± 1.5 ų
• Cell temperature: 189 ± 2 K
• Ambient diffraction temperature: 189 ± 2 K
• Number of distinct elements: 7
• 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: 0.0894
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.1936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No