Information card for entry 7709888

Structure parameters

• Common name: [Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)
• Chemical name: [Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)
• Formula: C100 H74 B4 F16 Fe2.9 N28
• Calculated formula: C100 H74 B4 F16 Fe2.9 N28
• Title of publication: Metal-to-metal communication during the spin state transition of a [2 × 2] Fe(ii) metallogrid at equilibrium and out-of-equilibrium conditions
• 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
• Year of publication: 2022
• a: 14.0546 ± 0.0004 Å
• b: 14.5151 ± 0.0004 Å
• c: 24.3279 ± 0.0006 Å
• α: 91.319 ± 0.002°
• β: 96.17 ± 0.002°
• γ: 107.594 ± 0.002°
• Cell volume: 4695.4 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.3589
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for significantly intense reflections: 0.2293
• Weighted residual factors for all reflections included in the refinement: 0.294
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.83 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No