Information card for entry 7029830

Structure parameters

• Chemical name: Calcium bis-aqua bis-tetracyanoborate acetronitrile solvate
• Formula: C10 H7 B2 Ca N9 O2
• Calculated formula: C10 H7 B2 Ca N9 O2
• Title of publication: Structural diversity and spectral and thermal properties of the first alkaline earth metal tetracyanidoborates: [Mg(H2O)6][B(CN)4]2, [Mg(H2O)2][B(CN)4]2, [Mg(DMF)6][B(CN)4]2, [Ca(H2O)3][B(CN)4]2, and [Ca(H2O)2(CH3CN)][B(CN)4]2.
• Authors of publication: Nitschke, Christian; Köckerling, Martin; Bernhardt, Eduard; Küppers, Torsten; Willner, Helge
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 19
• Pages of publication: 7128 - 7138
• a: 12.2203 ± 0.0002 Å
• b: 12.6637 ± 0.0002 Å
• c: 13.5191 ± 0.0002 Å
• α: 90°
• β: 116.538 ± 0.001°
• γ: 90°
• Cell volume: 1871.71 ± 0.05 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0944
• 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