Information card for entry 2022574

Structure parameters

• Common name: Barium dicalcium hexakis(propanoate)
• Chemical name: Poly[hexakis-μ-propanoato-bariumdicalcium]
• Formula: C18 H30 Ba Ca2 O12
• Calculated formula: C18 H30.0012 Ba Ca2 O12
• Title of publication: Low-temperature phases of dicalcium barium hexakis(propanoate)
• Authors of publication: Fábry, Jan; Dušek, Michal
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 11
• Pages of publication: 683 - 690
• a: 12.3585 ± 0.0006 Å
• b: 12.6 ± 0.0006 Å
• c: 18.0846 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2816.1 ± 0.2 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for significantly intense reflections: 1.69
• Goodness-of-fit parameter for all reflections included in the refinement: 1.65
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes