Information card for entry 4332009

Structure parameters

• Formula: C12 H8 Cl4 Co N2 S4
• Calculated formula: C12 H8 Cl4 Co N2 S4
• SMILES: [Co](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: 28.0151 ± 0.0008 Å
• b: 8.4963 ± 0.0002 Å
• c: 16.3222 ± 0.0005 Å
• α: 90°
• β: 109.924 ± 0.001°
• γ: 90°
• Cell volume: 3652.55 ± 0.18 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: 0.0694
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No