Information card for entry 7018133

Structure parameters

• Formula: C51 H45 Cl3 N14 Ni3 O6 S2
• Calculated formula: C51 H45 Cl3 N14 Ni3 O6 S2
• Title of publication: New trinuclear metal string complexes containing rigid Hdzp ligands: synthesis, structure, magnetism and DFT calculation (Hdzp = 1,9-diazaphenoxazine).
• Authors of publication: Cheng, Ming-Chuan; Liu, Isiah Po-Chun; Hsu, Chan-Hsiang; Lee, Gene-Hsiang; Chen, Chun-Hsien; Peng, Shie-Ming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 11
• Pages of publication: 3166 - 3173
• a: 12.8397 ± 0.0002 Å
• b: 14.0455 ± 0.0003 Å
• c: 17.5224 ± 0.0004 Å
• α: 110.951 ± 0.0009°
• β: 94.368 ± 0.0012°
• γ: 107.318 ± 0.0012°
• Cell volume: 2757.57 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No