Information card for entry 2021227

Structure parameters

• Chemical name: <i>fac</i>-Hexacarbonyl-1κ^3^<i>C</i>,2κ^3^<i>C</i>-(pyridine-1κ<i>N</i>)[μ-2,2'-sulfanediyldi(ethanethiolato)-κ^5^1κ^2^<i>S</i>^1^,<i>S</i>^3^:2κ^3^<i>S</i>^1^,<i>S</i>^2^,<i>S</i>^3^]dirhenium(I)
• Formula: C15 H13 N O6 Re2 S3
• Calculated formula: C15 H13 N O6 Re2 S3
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([S]2CC[S]3CC[S]1[Re]23(C#[O])(C#[O])C#[O])[n]1ccccc1
• Title of publication: Synthesis of Re^I^ tricarbonyl complexes with various sulfur- and oxygen-donating ligands: crystal structures of two Re^I^ dinuclear structures bridged by S atoms
• Authors of publication: Nkoe, Pheello I.; Visser, Hendrik G.; Swart, Chantel; Brink, Alice; Schutte-Smith, Marietjie
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 1116 - 1122
• a: 9.446 ± 0.0019 Å
• b: 14.885 ± 0.003 Å
• c: 15.91 ± 0.003 Å
• α: 104.676 ± 0.005°
• β: 106.554 ± 0.005°
• γ: 104.43 ± 0.006°
• Cell volume: 1945.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes