Information card for entry 7004434

Structure parameters

• Formula: C72 H177 Br4 F18 N6 P12 Re12 Sb3 Se16
• Calculated formula: C72 H176 Br4 F18 N6 P12 Re12 Sb3 Se16
• SMILES: [Re]1234567([Re]89%10%11%12%13([Re]%14%15%16%171([Re]1%18%19%209([Re]9%2128([Re]3%141([Se]59)([Se]%16%18)([Se]7%17)([P]12CN3C[NH+](C1)CN(C3)C2)[Se]%20%21)([Se]6%12)([P](CC)(CC)CC)[Se]%13%19)([Se]%11%15)[P](CC)(CC)CC)([Se]4%10)[P](CC)(CC)CC)[P](CC)(CC)CC)[P](CC)(CC)CC.[Re]1234567([Re]89%10%11%12%13([Re]%14%15%16%172([Re]2%18%19%201([Re]1%218%14([Re]392([Se]5%18)([Se]%191)([Se]%12%21)([Se]7%13)[P]12CN3CN(C1)C[NH+](C2)C3)([Se]%11%16)([Se]%17%20)[P](CC)(CC)CC)([Se]6%15)[P](CC)(CC)CC)([Se]4%10)[P](CC)(CC)CC)[P](CC)(CC)CC)[P](CC)(CC)CC.[Sb](F)(F)(F)(F)(F)[F-].[Sb](F)(F)(F)(F)([F-])F.[Sb](F)(F)(F)(F)(F)[F-].[Br-].[Br-].[Br-].[Br-].[Br-]
• 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: 47.752 ± 0.005 Å
• b: 28 ± 0.003 Å
• c: 24.028 ± 0.003 Å
• α: 90°
• β: 106.451 ± 0.002°
• γ: 90°
• Cell volume: 30812 ± 6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1242
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No