Information card for entry 2021274

Structure parameters

• Formula: C28 H70 Ca2 Fe2 Mo12 N4 Na O74 P8
• Calculated formula: C28 H51 Ca2 Fe2 Mo12 N4 Na O74 P8
• Title of publication: Crystal structures of hybrid completely reduced phosphomolybdates and catalytic performance applied as molecular catalysts for the reduction of chromium(VI)
• Authors of publication: Tian, Xuerui; Xin, Xing; Gao, Yuanzhe; Dai, Dandan; Huang, Jinjin; Han, Zhangang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• a: 21.317 ± 0.007 Å
• b: 18.533 ± 0.006 Å
• c: 22.838 ± 0.008 Å
• α: 90°
• β: 95.13 ± 0.005°
• γ: 90°
• Cell volume: 8986 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes