Information card for entry 8102787

Structure parameters

• Formula: C54 H38 Mn2 N12 O9 S3
• Calculated formula: C54 H38 Mn2 N12 O9 S3
• Title of publication: Crystal structure of catena-bis(5-methylisophthalato)-bis[2,5-bis(4-pyridyl)-1,3,4-thiadiazole]dimanganese(II) — 2,5-bis(4-pyridyl)-1,3,4-thiadiazole — water, Mn2(C9H6O4)2(C12H8N4S)2 · C12H8N4S · H2O
• Authors of publication: Ya-Zhou Xu; Wei-Ping Tang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 543
• a: 10.1889 ± 0.0009 Å
• b: 30.705 ± 0.003 Å
• c: 17.2285 ± 0.0015 Å
• α: 90°
• β: 102.424 ± 0.001°
• γ: 90°
• Cell volume: 5263.7 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0847
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No