Information card for entry 7037030

Structure parameters

• Formula: C60.67 H45.33 B Cl3.33 Cu F4 N7 O4 P2 Re
• Calculated formula: C60.6667 H45.3333 B Cl3.33333 Cu F4 N7 O4 P2 Re
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])([n]2c(c3[n]1cccc3)cccc2)n1nc2[n]([Cu]3([n]4c2ccc2c4cccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2Oc2c([P]3(c3ccccc3)c3ccccc3)cccc2)n1.C(Cl)Cl.C(Cl)Cl.[B](F)(F)(F)[F-]
• Title of publication: Targeting divalent metal cations with Re(i) tetrazolato complexes.
• Authors of publication: Fiorini, Valentina; Ranieri, Anna Maria; Muzzioli, Sara; Magee, Karen D. M.; Zacchini, Stefano; Akabar, Nurshadrina; Stefan, Alessandra; Ogden, Mark I.; Massi, Massimiliano; Stagni, Stefano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 47
• Pages of publication: 20597 - 20608
• a: 19.7532 ± 0.0012 Å
• b: 21.2407 ± 0.0013 Å
• c: 21.6526 ± 0.0013 Å
• α: 73.361 ± 0.003°
• β: 89.462 ± 0.004°
• γ: 86.973 ± 0.004°
• Cell volume: 8692.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1187
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1864
• Weighted residual factors for all reflections included in the refinement: 0.2212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No