Information card for entry 4310728

Structure parameters

• Chemical name: Ammonium Dicalcium Hexathiotriarsenate(III)-Ammonia(1/13)
• Formula: As3 Ca H43 N14 S6
• Calculated formula: As3 Ca H43 N14 S6
• SMILES: [As]1(S[As]([S-])S[As]([S-])S1)[S-].[Ca]([NH3])([NH3])([NH3])([NH3])([NH3])([NH3])[NH3].N.N.N.N.N.N.[NH4+]
• Title of publication: First Characterization of the Ammine-Ammonium Complex [{NH4(NH3)4}2(μ-NH3)2]2+ in the Crystal Structure of [NH4(NH3)4][B(C6H5)4].NH3 and the [NH4(NH3)4]+ Complex in [NH4(NH3)4][Ca(NH3)7]As3S6.2NH3 and [NH4(NH3)4][Ba(NH3)8]As3S6.NH3
• Authors of publication: Thomas Rossmeier; Markus Reil; Nikolaus Korber
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2206 - 2212
• a: 12.192 ± 0.001 Å
• b: 12.428 ± 0.001 Å
• c: 19.396 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2938.9 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0527
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 0.773
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No