Information card for entry 1544011

Structure parameters

• Formula: C104 H108 Cl5 K Mn4 O14
• Calculated formula: C103.994 H108 Cl5 K Mn4 O14
• SMILES: [Mn]1234([Cl]56[Mn]78([Cl]1[K]19([Cl]7[Mn]75([Cl]9[Mn]6([Cl]21)([O]=C(O7)C(c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=[O]4)C(c1ccccc1)(c1ccccc1)c1ccccc1)[O]1CCCC1)([O]=C(O8)C(c1ccccc1)(c1ccccc1)c1ccccc1)[O]1CCCC1)([O]1CCCC1)[O]1CCCC1)([O]=C(O3)C(c1ccccc1)(c1ccccc1)c1ccccc1)[O]1CCCC1)[O]1CCCC1
• Title of publication: Constructing anhydrous halide bridged manganese(II) clusters: Synthesis, structures and magnetic properties
• Authors of publication: Utko Jozef; Canaj Angelos B.; Milios Constantinos J.; Dobrzynska Danuta; Pawlus, Katarzyna; Mikołajczyk, Alicja; Lis, Tadeusz
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2014
• Pages of publication: 458 - 464
• a: 14.388 ± 0.004 Å
• b: 28.901 ± 0.008 Å
• c: 23.224 ± 0.006 Å
• α: 90°
• β: 99.04 ± 0.03°
• γ: 90°
• Cell volume: 9537 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1119
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No