Information card for entry 7221816

Structure parameters

• Formula: C15.5 H12 Fe N8 O1.5 S2
• Calculated formula: C15.5 H6 Fe N8 O1.5 S2
• Title of publication: Two-step spin crossover behaviour in the chiral one-dimensional coordination polymer [Fe(HAT)(NCS)2]\ιnfty
• Authors of publication: Romero-Morcillo, Tania; Valverde-Muñoz, Francisco J.; Muñoz, M. Carmen; Herrera, Juan Manuel; Colacio, Enrique; Real, José A.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 85
• Pages of publication: 69782
• a: 8.5067 ± 0.0004 Å
• b: 8.5067 ± 0.0004 Å
• c: 26.288 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1902.3 ± 0.19 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No