Information card for entry 7246729

Structure parameters

• Formula: C4 H5 Br2 Cu N O S
• Calculated formula: C4 H5 Br2 Cu N O S
• Title of publication: Satellite ligand effects on magnetic exchange in dimers. A structural, magnetic and theoretical investigation of Cu₂L₂X₄ (L = methylisothiazolinone and X = Cl^-, Br^-).
• Authors of publication: Coetzee, Stefan; Turnbull, Mark M.; Landee, Christopher P.; Monroe, Jeffrey C.; Deumal, Mercè; Novoa, Juan J.; Rademeyer, Melanie
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 13
• Pages of publication: 9176 - 9187
• a: 3.9875 ± 0.0002 Å
• b: 15.785 ± 0.001 Å
• c: 13.2012 ± 0.0009 Å
• α: 90°
• β: 96.532 ± 0.002°
• γ: 90°
• Cell volume: 825.53 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No