Information card for entry 1571007

Structure parameters

• Formula: C53 H76 Fe2 N8 Si3 Zn
• Calculated formula: C53 H76 Fe1.943 N8 Si3 Zn0.9702
• Title of publication: Cluster dynamics of heterometallic trinuclear clusters during ligand substitution, redox chemistry, and group transfer processes.
• Authors of publication: Juda, Cristin E.; Handford, Rex C.; Bartholomew, Amymarie K.; Powers, Tamara M.; Gu, Nina X.; Meyer, Elisabeth; Roth, Nikolaj; Chen, Yu-Sheng; Zheng, Shao-Liang; Betley, Theodore A.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 21
• Pages of publication: 8242 - 8248
• a: 12.4239 ± 0.001 Å
• b: 14.2358 ± 0.0012 Å
• c: 19.0442 ± 0.0016 Å
• α: 109.643 ± 0.0017°
• β: 95.5642 ± 0.0018°
• γ: 102.049 ± 0.0018°
• Cell volume: 3050.8 ± 0.4 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: 0.0497
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.40651 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No