Information card for entry 1573736

Structure parameters

• Formula: C124 H178.5 Cu6 N18.5 O10.5 S4
• Calculated formula: C82 H84 Cu6 N8 S4
• Title of publication: Tunable structural rearrangement in Cu cluster assemblies through linker and solvent alterations.
• Authors of publication: Das, Saikat; Sakai, Jin; Nakatani, Riki; Kondo, Ayumu; Tomioka, Rina; Das, Subhabrata; Takahashi, Shuntaro; Kawawaki, Tokuhisa; Biswas, Sourav; Negishi, Yuichi
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 2600 - 2608
• a: 30.937 ± 0.0004 Å
• b: 30.937 ± 0.0004 Å
• c: 30.937 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 29609.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.2063
• Residual factor for significantly intense reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No