Information card for entry 7705687

Structure parameters

• Formula: C116 H151 Gd Mn2 N7 O16
• Calculated formula: C116 H149 Gd Mn2 N7 O16
• Title of publication: Magneto-structural studies of an unusual [Mn^IIIMn^IIGd^III(OR)₄]^4- partial cubane from 2,2'-bis-<i>p</i>-^<i>t</i>Bu-calix[4]arene.
• Authors of publication: Coletta, Marco; Sanz, Sergio; Cutler, Daniel J.; Teat, Simon J.; Gagnon, Kevin J.; Singh, Mukesh K.; Brechin, Euan K.; Dalgarno, Scott J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 42
• Pages of publication: 14790 - 14797
• a: 23.2275 ± 0.0008 Å
• b: 23.2275 ± 0.0008 Å
• c: 44.2459 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 23871.4 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No