Information card for entry 4332010

Structure parameters

• Formula: C12 H8 Cl4 Mn N2 S4
• Calculated formula: C12 H8 Cl4 Mn N2 S4
• SMILES: [Mn](Cl)(Cl)([Cl-])[Cl-].S1N=[S+]c2ccccc12.S1N=[S+]c2ccccc12
• Title of publication: Structural and Magnetic Properties of [BDTA]2[MCl4] [M = Cu (1), Co (2), and Mn (3)], Revealing anS=1/2Square-Lattice Antiferromagnet with Weak Magnetic Exchange
• Authors of publication: Staniland, Sarah S.; Harrison, Andrew; Robertson, Neil; Kamenev, Konstantin V.; Parsons, Simon
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 15
• Pages of publication: 5767 - 5773
• a: 28.1046 ± 0.0009 Å
• b: 8.5467 ± 0.0002 Å
• c: 16.4017 ± 0.0005 Å
• α: 90°
• β: 109.973 ± 0.002°
• γ: 90°
• Cell volume: 3702.76 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No