Information card for entry 7032835

Structure parameters

• Formula: C67.5 H42.4 Cl Fe2 I4 N10 O5 S2
• Calculated formula: C67.5 H45 Cl Fe2 I4 N10 O5 S2
• Title of publication: Stepped spin crossover in Fe(iii) halogen substituted quinolylsalicylaldimine complexes.
• Authors of publication: Phonsri, Wasinee; Harding, David J.; Harding, Phimphaka; Murray, Keith S.; Moubaraki, Boujemaa; Gass, Ian A.; Cashion, John D.; Jameson, Guy N. L.; Adams, Harry
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 46
• Pages of publication: 17509 - 17518
• a: 20.8247 ± 0.001 Å
• b: 23.9937 ± 0.0011 Å
• c: 12.6558 ± 0.0005 Å
• α: 90°
• β: 91.107 ± 0.001°
• γ: 90°
• Cell volume: 6322.4 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No