Information card for entry 8107242

Structure parameters

• Chemical name: poly[deca-aqua-di(μ~4~-2-(triazol-1-yl)-benzene-1,3,5-tricarboxylato)- di(μ~5~-2-(triazol-1-yl)-benzene-1,3-dicarboxylato-5-carboxyl acid)-pentamanganese(II) dihydrate]
• Formula: C44 H42 Mn5 N12 O36
• Calculated formula: C44 H42 Mn5 N12 O36
• Title of publication: Crystal structure of poly[deca aqua-bis(μ 4-2-(triazol-1-yl)-benzene-1,3,5-tricarboxylato)- bis(μ 5-2-(triazol-1-yl)-benzene-1,3-dicarboxylato-5-carboxyl acid) pentamanganese(II)] dihydrate, C44H42Mn5N12O36
• Authors of publication: An, Yan-Yan; Yan, Juan-Zhi; Zhan, Dan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 5
• Pages of publication: 881 - 883
• a: 7.6398 ± 0.0007 Å
• b: 9.9043 ± 0.0005 Å
• c: 20.116 ± 0.0013 Å
• α: 87.3 ± 0.005°
• β: 81.868 ± 0.006°
• γ: 67.555 ± 0.007°
• Cell volume: 1392.62 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No