Information card for entry 1569177

Structure parameters

• Chemical name: Tetrakis(triethylenediamin-1-ium) dodeca-μ~2~-chlorido-hexakis(thiocyanato-κ<i>N</i>)hexa-<i>octahedro</i>-niobate
• Formula: C30 H52 Cl12 N14 Nb6 S6
• Calculated formula: C30 H52 Cl12 N14 Nb6 S6
• Title of publication: Tetrakis(triethylenediamin-1-ium) dodeca-μ2-chlorido-hexakis(thiocyanato-κN)hexa-octahedro-niobate
• Authors of publication: Sperlich, Eric; Köckerling, Martin
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: 5
• a: 25.399 ± 0.002 Å
• b: 25.399 ± 0.002 Å
• c: 30.418 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16994 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No