Information card for entry 4512220

Structure parameters

• Formula: C63 H39 Cl Mn2 N12 O10
• Calculated formula: C63 H39 Cl0.99 Mn2 N12 O9.96
• Title of publication: Gas Adsorption, Magnetism, and Single-Crystal to Single-Crystal Transformation Studies of a Three-Dimensional Mn(II) Porous Coordination Polymer
• Authors of publication: Agarwal, Rashmi A.; Mukherjee, Soumya; Sañudo, E. Carolina; Ghosh, Sujit K.; Bharadwaj, Parimal K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5585
• a: 17.107 ± 0.005 Å
• b: 17.107 ± 0.005 Å
• c: 14.133 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 3582 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.1095
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.2368
• Weighted residual factors for all reflections included in the refinement: 0.2519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No