Information card for entry 7201252

Structure parameters

• Formula: C42 H27 Cl2 Fe N5 Ni O2 S6
• Calculated formula: C42 H27 Cl2 Fe N5 Ni O2 S6
• Title of publication: A new hybrid material exhibiting room temperature spin-crossover and ferromagnetic cluster-glass behavior
• Authors of publication: Neves, Ana I. S.; Dias, João C.; Vieira, Bruno J. C.; Santos, Isabel C.; Castelo Branco, Moritz B.; Pereira, Laura C. J.; Waerenborgh, João C.; Almeida, Manuel; Belo, Dulce; da Gama, Vasco
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 2160
• a: 12.7394 ± 0.0013 Å
• b: 13.1194 ± 0.001 Å
• c: 13.7931 ± 0.0014 Å
• α: 108.043 ± 0.003°
• β: 92.324 ± 0.003°
• γ: 109.564 ± 0.003°
• Cell volume: 2038.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No