Information card for entry 7207119

Structure parameters

• Formula: C18 H12 Cu N2 O4 S2
• Calculated formula: C18 H12 Cu N2 O4 S2
• Title of publication: In situ syntheses, crystal structures and magnetic properties of CuII and MnII coordination assemblies based on a novel heteroalicyclic dicarboxylate tecton and N-donor co-ligands
• Authors of publication: Liu, Chun-Sen; Guo, Wei; Carolina Sañudo, E.; Chen, Min; Hu, Min; Du, Miao; Fang, Shao-Ming
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 160
• a: 7.9092 ± 0.0005 Å
• b: 11.2366 ± 0.0006 Å
• c: 19.2416 ± 0.001 Å
• α: 90°
• β: 95.413 ± 0.006°
• γ: 90°
• Cell volume: 1702.42 ± 0.17 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No