Information card for entry 7021545

Structure parameters

• Formula: C29 H16 Cl4 N15 O9 Re3
• Calculated formula: C29 H16 Cl4 N15 O9 Re3
• Title of publication: One-step assembly of Re(i) tricarbonyl 2-pyridyltetrazolato metallacalix[3]arene with aqua emission and reversible three-electron oxidation.
• Authors of publication: Wright, Phillip J.; Muzzioli, Sara; Skelton, Brian W.; Raiteri, Paolo; Lee, Jackson; Koutsantonis, George; Silvester, Debbie S.; Stagni, Stefano; Massi, Massimiliano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 23
• Pages of publication: 8188 - 8191
• a: 10.2409 ± 0.0002 Å
• b: 24.9665 ± 0.0005 Å
• c: 17.3333 ± 0.0003 Å
• α: 90°
• β: 91.082 ± 0.002°
• γ: 90°
• Cell volume: 4430.98 ± 0.15 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.32
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No