Information card for entry 7715844

Structure parameters

• Chemical name: catena-[tetrakis(m2-Cyano)-octakis(1H-pyrazole-N2)-tetracyano-di-iron(ii)-niobium(iv) tetrahydrate]
• Formula: C32 H40 Fe2 N24 Nb O4
• Calculated formula: C32 H40 Fe2 N24 Nb O4
• Title of publication: Simultaneous manipulation of iron(II) spin crossover and LIESST behaviour using pressure, temperature and light.
• Authors of publication: Handzlik, Gabriela; Dziubek, Kamil F.; Hanfland, Michael; Pinkowicz, Dawid
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 7677 - 7681
• a: 20.6618 ± 0.0004 Å
• b: 20.6618 ± 0.0004 Å
• c: 9.2789 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3961.3 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Ambient diffracton pressure: 1530000 kPa
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.2959
• Weighted residual factors for all reflections included in the refinement: 0.327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.41008 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No