Information card for entry 7713860

Structure parameters

• Formula: C100 H74 B4 F16 Fe3 N28
• Calculated formula: C100 H74 B4 F16 Fe3 N28
• Title of publication: Structural dynamics of a thermally silent triiron(II) spin crossover defect grid complex.
• Authors of publication: Velazquez-Garcia, Jose de Jesus; Basuroy, Krishnayan; Storozhuk, Darina; Wong, Joanne; Demeshko, Serhiy; Meyer, Franc; Henning, Robert; Techert, Simone
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 14.07 ± 0.003 Å
• b: 14.54 ± 0.003 Å
• c: 24.53 ± 0.005 Å
• α: 90.98 ± 0.03°
• β: 95.94 ± 0.03°
• γ: 108.33 ± 0.03°
• Cell volume: 4731.5 ± 1.9 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0581
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.6199 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No