Information card for entry 7243030

Structure parameters

• Formula: C11 H10 Cl Cu N2 S2
• Calculated formula: C11 H10 Cl Cu N2 S2
• Title of publication: Polymorphism in a two-dimensional copper(i) metal‒organic framework with the ligand bis(4-pyridylthio)methane
• Authors of publication: Gómez-Paz, Olaya; Carballo, Rosa; Lago, Ana B.; Vázquez-López, Ezequiel M.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 26
• Pages of publication: 4658 - 4666
• a: 7.165 ± 0.0004 Å
• b: 12.9313 ± 0.0008 Å
• c: 13.5 ± 0.0008 Å
• α: 90°
• β: 90.8316 ± 0.0018°
• γ: 90°
• Cell volume: 1250.68 ± 0.13 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: 0.0289
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No