Information card for entry 7206610

Structure parameters

• Formula: C6 H5.5 Co0.25 N O3 V
• Calculated formula: C6 H5.5 Co0.25 N O3 V
• Title of publication: {Co(HBpe)2}(V4O12): pedal motion induced order‒disorder P1̄\ρightarrow C1̄ transition and disrupted C1̄→C2/m displacive transition due to thermal instability
• Authors of publication: Fernández de Luis, Roberto; Urtiaga, M. Karmele; Mesa, José L.; Segura, Joseba Orive Gómez de; Rojo, Teófilo; Arriortua, María I.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 6488
• a: 15.404 ± 0.005 Å
• b: 12.082 ± 0.004 Å
• c: 7.885 ± 0.002 Å
• α: 90°
• β: 94.95 ± 0.02°
• γ: 90°
• Cell volume: 1462 ± 0.8 ų
• Cell temperature: 533 ± 2 K
• Ambient diffraction temperature: 533 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1659
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No