Information card for entry 7207123

Structure parameters

• Formula: C51 H40 Cl2 Mn2 N9 O12 S2
• Calculated formula: C51 H40 Cl2 Mn2 N9 O12 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: 14.4203 ± 0.0008 Å
• b: 14.8169 ± 0.0007 Å
• c: 15.5464 ± 0.0007 Å
• α: 89.536 ± 0.004°
• β: 62.541 ± 0.005°
• γ: 65.838 ± 0.005°
• Cell volume: 2621.5 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No