Information card for entry 7207120

Structure parameters

• Formula: C16 H14 Cu N2 O5 S2
• Calculated formula: C16 H14 Cu N2 O5 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: 15.308 ± 0.003 Å
• b: 16.129 ± 0.002 Å
• c: 7.999 ± 0.002 Å
• α: 90°
• β: 110.94 ± 0.03°
• γ: 90°
• Cell volume: 1844.5 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No