Information card for entry 2311508

Structure parameters

• Chemical name: Poly[[aqua{μ~4~-2,2'-[(4,10-dimethyl-1,4,7,10-tetraazacyclododecane-1,7-diyl)bis(methylidene)]bis(4-oxo-4<i>H</i>-pyran-3-olato)}perchloratocobaltbarium] perchlorate]
• Formula: C22 H30 Ba Cl2 Co N4 O15
• Calculated formula: C22 H30 Ba Cl2 Co N4 O15
• Title of publication: Crystal structure of the Ba^II-based Co^II-containing one-dimensional coordination polymer poly[[aqua{μ₄-2,2'-[(4,10-dimethyl-1,4,7,10-tetra-aza-cyclo-dodecane-1,7-di-yl)bis(methylidene)]bis-(4-oxo-4<i>H</i>-pyran-3-olato)}-perchloratocobaltbarium] perchlorate].
• Authors of publication: Paoli, Paola; Macedi, Eleonora; Rossi, Patrizia; Giorgi, Luca; Formica, Mauro; Fusi, Vieri
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1806 - 1811
• a: 8.8965 ± 0.0002 Å
• b: 18.0995 ± 0.0004 Å
• c: 19.0103 ± 0.0006 Å
• α: 90°
• β: 94.572 ± 0.002°
• γ: 90°
• Cell volume: 3051.34 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No