Information card for entry 2239632

Structure parameters

• Chemical name: Octa-μ~3~-selenido-pentakis(triethylphosphane-κ<i>P</i>)(trimethylacetonitrile-κ<i>N</i>)-<i>octahedro</i>-hexarhenium(III) bis(hexafluoridoantimonate) trimethylacetonitrile monosolvate
• Formula: C40 H93 F12 N2 P5 Re6 Sb2 Se8
• Calculated formula: C40 H93 F12 N2 P5 Re6 Sb2 Se8
• SMILES: CC[P](CC)(CC)[Re]1234567[Re]89%10%11%12%13([P](CC)(CC)CC)[Re]%14%15%16%171([P](CC)(CC)CC)([Re]1%18%19%202([P](CC)(CC)CC)([Re]2%2138([N]#CC(C)(C)C)([Re]9%141([P](CC)(CC)CC)([Se]%192)([Se]%10%21)([Se]%16%20)[Se]%13%17)([Se]4%18)[Se]5%11)[Se]7%15)[Se]6%12.C(C)(C)(C)C#N.F[Sb](F)(F)(F)(F)[F-].[F-][Sb](F)(F)(F)(F)F
• Title of publication: Octa-μ~3~-selenido-pentakis(triethylphosphane-κ<i>P</i>)(trimethylacetonitrile-κ<i>N</i>)-<i>octahedro</i>-hexarhenium(III) bis(hexafluoridoantimonate) trimethylacetonitrile monosolvate
• Authors of publication: Ren, YiXin; Bruck, Andrea M.; Szczepura, Lisa F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: m242 - m243
• a: 14.3341 ± 0.001 Å
• b: 16.6498 ± 0.0011 Å
• c: 17.0533 ± 0.0011 Å
• α: 82.157 ± 0.001°
• β: 72.859 ± 0.001°
• γ: 71.608 ± 0.001°
• Cell volume: 3686.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes