Information card for entry 7714372

Structure parameters

• Formula: C347 H201 F39 Fe8 N83 O87 S13
• Calculated formula: C347 H201 F39 Fe8 N83 O87 S13
• SMILES: [Fe]12345[N](N6C(=O)c7ccc8C(=O)N([N]9[Fe]%10%11%12([n]%13ccccc%13C=9)[N](N9C(=O)c%13ccc%14C(=O)N([N]%15[Fe]%16%17([N](N%18C(=O)c%19ccc%20C(=O)N([N]3=Cc3[n]2cccc3)C(=O)c2ccc(C%18=O)c%19c%202)=Cc2cccc[n]%162)([n]2ccccc2C=%15)[n]2ccccc2C=[N]%17N2C(=O)c3ccc%15C(=O)N(C(=O)c%16ccc(C2=O)c3c%15%16)[N]2[Fe]3%15([N](N%16C(=O)c%17ccc%18C(=O)N([N]5=Cc5[n]4cccc5)C(=O)c4ccc(C%16=O)c%17c%184)=Cc4cccc[n]34)([n]3c(C=2)cccc3)[N](N2C(=O)c3ccc4C(=O)N([N]%12=Cc5[n]%11cccc5)C(=O)c5ccc(C2=O)c3c45)=Cc2cccc[n]%152)C(=O)c2ccc(C9=O)c%13c%142)=Cc2cccc[n]%102)C(=O)c2ccc(C6=O)c7c82)=Cc2cccc[n]12.[Fe]12345[n]6ccccc6C=[N]1N1C(=O)c6ccc7C(=O)N(C(=O)c8ccc(C1=O)c6c78)[N]1[Fe]678([n]9c(C=1)cccc9)[n]1ccccc1C=[N]6N1C(=O)c6ccc9C(=O)N(C(=O)c%10ccc(C1=O)c6c9%10)[N]1[Fe]69([N](N%10C(=O)c%11ccc%12C(=O)N([N]3=Cc3[n]2cccc3)C(=O)c2ccc(C%10=O)c%11c%122)=Cc2cccc[n]62)([n]2c(C=1)cccc2)[n]1ccccc1C=[N]9N1C(=O)c2ccc3C(=O)N(C(=O)c6ccc(C1=O)c2c36)[N]1[Fe]23([N](N6C(=O)c9ccc%10C(=O)N([N]5=Cc5[n]4cccc5)C(=O)c4ccc(C6=O)c9c%104)=Cc4cccc[n]24)([N](N2C(=O)c4ccc5C(=O)N([N]8=Cc6[n]7cccc6)C(=O)c6ccc(C2=O)c4c56)=Cc2cccc[n]32)[n]2c(C=1)cccc2.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: Spin-state versatility in FeII4L₆ supramolecular cages with a pyridyl-hydrazone ligand scaffold modulated by solvents and counter anions.
• Authors of publication: Li, Weiyang; Li, Xiaochun; Robeyns, Koen; Wolff, Mariusz; Kfoury, Joseph; Oláh, Julianna; Herchel, Radovan; Demeshko, Serhiy; Meyer, Franc; Garcia, Yann
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 1449 - 1459
• a: 28.3061 ± 0.0004 Å
• b: 22.1383 ± 0.0002 Å
• c: 70.1304 ± 0.0009 Å
• α: 90°
• β: 98.3311 ± 0.0013°
• γ: 90°
• Cell volume: 43483.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.188
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No