Information card for entry 7203505

Structure parameters

• Formula: C42 H24 N6 Ni4 O S12
• Calculated formula: C42 H24 N6 Ni4 O S12
• SMILES: S1[Ni]23Sc4[n](c5ccccc5s4)[Ni]45[n]6c7ccccc7sc6S[Ni]6([n]7c8ccccc8sc17)[O]34[Ni]([n]1c3ccccc3sc1S6)(Sc1[n]2c2ccccc2s1)Sc1[n]5c2ccccc2s1
• Title of publication: Synthesis, characterization and nonlinear optical effects of M4(?4-O) core complexes with large two-photon absorption cross-section
• Authors of publication: Jian, Fangfang; Xiao, Hailian; Bai, Zhengshuai; Zhao, Pusu
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2006
• Journal volume: 16
• Journal issue: 38
• Pages of publication: 3746
• a: 18.261 ± 0.003 Å
• b: 18.261 ± 0.003 Å
• c: 24.862 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7180 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1551
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.2095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No