Information card for entry 7713008

Structure parameters

• Formula: C30 H50 Br Cl3 Mn3 N6 O11
• Calculated formula: C30 H50 Br Cl3.0004 Mn3 N6 O11
• Title of publication: Seven-coordinate Mn(II) complex with a pyridine-based 15-membered macrocyclic ligand containing one acetate pendant arm: structure, stability and relaxation properties
• Authors of publication: Pražáková, Marie; Ndiaye, Daouda; Toth, Eva J.; Drahoš, Bohuslav
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 11.7529 ± 0.0002 Å
• b: 20.8862 ± 0.0004 Å
• c: 18.2988 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4491.87 ± 0.14 ų
• Cell temperature: 89.97 ± 0.18 K
• Ambient diffraction temperature: 90.15 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No