Information card for entry 7004432

Structure parameters

• Formula: C40 H95 F12 N3 O P6 Re6 Sb2 Se8
• Calculated formula: C40 H95 F12 N3 O P6 Re6 Sb2 Se8
• SMILES: [Re]1234567([Re]89%10%11%12%13([Re]%14%15%16%171([Re]1%18%19%203([Re]3%2128([Re]9%141([Se]%12%15)([Se]%193)([Se]%16%20)([Se]%13%21)[P](CC)(CC)CC)([Se]4%10)([Se]6%18)[P](CC)(CC)CC)([Se]7%17)[P](CC)(CC)CC)([Se]5%11)[P](CC)(CC)CC)[P](CC)(CC)CC)[P]12CN3CN(C1)CN(C2)C3.[Sb](F)(F)(F)(F)([F-])F.[Sb](F)(F)(F)(F)(F)[F-].CCOCC
• Title of publication: Complexes of the [Re6(μ3-Se)8]2+ core-containing clusters with the water-soluble 1,3,5-triaza-7-phosphaadamantane (PTA) ligand: unexpected ligand protonation and related studies
• Authors of publication: Tu, Xiaoyan; Nichol, Gary S.; Wang, Ruiyao; Zheng, Zhiping
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 43
• Pages of publication: 6030 - 6038
• a: 12.4419 ± 0.0018 Å
• b: 14.039 ± 0.002 Å
• c: 21.218 ± 0.003 Å
• α: 96.264 ± 0.003°
• β: 99.836 ± 0.003°
• γ: 95.576 ± 0.003°
• Cell volume: 3604.4 ± 0.9 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No