Information card for entry 8102772

Structure parameters

• Formula: C54 H38 Co2 N12 O9 S3
• Calculated formula: C54 H38 Co2 N12 O9 S3
• Title of publication: Crystal structure of catena-bis(5-methylisophthalato)-bis[2,5-bis(4-pyridyl)-1,3,4-thiadiazole]colbat(II) — 2,5-bis(4-pyridyl)-1,3,4-thiadiazole — water (1:1:1), Co2(C9H6O4)2(C12H8N4S)2 · C12H8N4S · H2O
• Authors of publication: Juan Miao; Xue-Feng Wei; Ling-Ling Shi
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 538
• a: 10.0693 ± 0.0013 Å
• b: 30.178 ± 0.004 Å
• c: 17.323 ± 0.002 Å
• α: 90°
• β: 102.872 ± 0.002°
• γ: 90°
• Cell volume: 5131.7 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No