Information card for entry 1550374

Structure parameters

• Chemical name: Bis(benzothiazolium) dodeca-μ-chlorido-hexachlorido-<i>octahedro</i>-hexaniobium(12 <i>Nb—Nb</i>) tetrahydrofuran disolvate
• Formula: C22 H28 Cl18 N2 Nb6 O2 S2
• Calculated formula: C22 H28 Cl18 N2 Nb6 O2 S2
• Title of publication: (C~7~H~6~NS)~2~[Nb~6~Cl~18~]·2C~4~H~8~O: first niobium cluster with an <i>N</i>,<i>S</i>-heterocyclic cation
• Authors of publication: Sperlich, Eric; Köckerling, Martin
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 12
• Pages of publication: x181760
• a: 8.711 ± 0.0003 Å
• b: 24.171 ± 0.001 Å
• c: 11.0653 ± 0.0004 Å
• α: 90°
• β: 102.598 ± 0.001°
• γ: 90°
• Cell volume: 2273.75 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0288
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes