Information card for entry 7013488

Structure parameters

• Common name: Trans-(Re6Se8)P4(Pdca)2
• Formula: C38 H70 F12 N2 O8 P4 Re6 Sb2 Se8
• Calculated formula: C38 H70 F12 N2 O8 P4 Re6 Sb2 Se8
• SMILES: F[Sb](F)(F)(F)(F)[F-].[P](CC)(CC)(CC)[Re]1234567[Se]8[Re]9%10%11%12%133([P](CC)(CC)CC)[Re]3%14%15%16%17%18([P](CC)(CC)CC)[Re]%19%20%21%222([Se]1[Re]58%10%14%19([n]1cc(cc(c1)C(=O)O)C(=O)O)([Se]%15%20)[Se]%12%17)([P](CC)(CC)CC)[Re]493([n]1cc(cc(c1)C(=O)O)C(=O)O)([Se]6%11)([Se]%16%21)([Se]7%22)[Se]%13%18.F[Sb](F)(F)([F-])(F)F
• Title of publication: Hydrogen-bonded supramolecular arrays of the [Re6(�3-Se)8]2+ core-containing clusters
• Authors of publication: Roland, Bryan K.; Selby, Hugh D.; Cole, Jenine R.; Zheng, Zhiping
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 22
• Pages of publication: 4307
• a: 12.509 ± 0.001 Å
• b: 12.5169 ± 0.001 Å
• c: 12.5642 ± 0.001 Å
• α: 105.42 ± 0.002°
• β: 94.52 ± 0.002°
• γ: 90.674 ± 0.002°
• Cell volume: 1889.4 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0714
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No