Information card for entry 7127051

Structure parameters

• Formula: C68 H56 Fe2 N8 O8 S8
• Calculated formula: C68 H53.022 Fe2 N8 O8 S8
• Title of publication: Spin crossover modulation in a coordination polymer with the redox-active bis-pyridyltetrathiafulvalene (py₂TTF) ligand.
• Authors of publication: Zappe, Lisa; Schönfeld, Sophie; Hörner, Gerald; Zenere, Katrina A.; Leong, Chanel F.; Kepert, Cameron J.; D'Alessandro, Deanna M; Weber, Birgit; Neville, Suzanne M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 72
• Pages of publication: 10469 - 10472
• a: 13.268 ± 0.003 Å
• b: 15.98 ± 0.003 Å
• c: 18.693 ± 0.004 Å
• α: 67.82 ± 0.03°
• β: 76.64 ± 0.03°
• γ: 81.97 ± 0.03°
• Cell volume: 3564.7 ± 1.5 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: 0.1567
• Residual factor for significantly intense reflections: 0.116
• Weighted residual factors for significantly intense reflections: 0.3173
• Weighted residual factors for all reflections included in the refinement: 0.3753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No