Information card for entry 7046835

Structure parameters

• Formula: C64 H104 N12 Ni12 O93 P2 W18
• Calculated formula: C64 H66 N12 Ni12 O93 P2 W18
• Title of publication: Three new high-nuclear transition-metal-substituted heteropolytungstates: syntheses, crystal structures, magnetic studies and NLO properties.
• Authors of publication: Luo, Xi-Ming; Chen, Lu; Dong, Ya-Yu; Li, Jing; Cui, Chen-Hui; Cao, Jia-Peng; Xu, Yan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 28
• Pages of publication: 9504 - 9511
• a: 14.584 ± 0.004 Å
• b: 23.739 ± 0.006 Å
• c: 21.125 ± 0.006 Å
• α: 90°
• β: 108.004 ± 0.003°
• γ: 90°
• Cell volume: 6956 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.1118
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No