Information card for entry 2017717

Structure parameters

• Common name: caesium niobium selenide
• Chemical name: Hexacaesium tetraniobium docosaselenide
• Formula: Cs6 Nb4 Se22
• Calculated formula: Cs6 Nb4 Se22
• SMILES: [Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Nb]12([Se]([Nb]34([Se][Se]3)([Se][Se]4)=[Se])[Se]1)(=[Se])([Se][Se]2)[Se][Se][Nb]12([Se]([Nb]34([Se][Se]3)([Se][Se]4)=[Se])[Se]2)([Se][Se]1)=[Se]
• Title of publication: Cs~6~Nb~4~Se~22~ and K~12~Nb~6~Se~35.3~: two new compounds containing the <i>M</i>~4~<i>Q</i>~22~ building block
• Authors of publication: Krizan, Jason W.; Pulido, Sergio H.; Wehrhan, Sarah E.; Chan, Benny C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: i75 - i78
• a: 12.5887 ± 0.0006 Å
• b: 8.5127 ± 0.0004 Å
• c: 20.3151 ± 0.001 Å
• α: 90°
• β: 103.853 ± 0.001°
• γ: 90°
• Cell volume: 2113.72 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0618
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes