Information card for entry 7049818

Structure parameters

• Formula: C105.55 H115.1 N10 Ni2 O9.89 P6 S6
• Calculated formula: C105.552 H115.104 N10 Ni2 O9.888 P6 S6
• Title of publication: Metal-directed self-assembly of transition metal heterometallascorpionates.
• Authors of publication: Pastor-Medrano, Jesús; Rodríguez-Raya, Francisco R; Bernabé-Pablo, Erandi; Mireles-Chávez, Daniel A; Jancik, Vojtech; Martínez-Otero, Diego; Moya-Cabrera, Mónica
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 19
• Pages of publication: 6571 - 6580
• a: 16.099 ± 0.001 Å
• b: 16.713 ± 0.001 Å
• c: 20.6239 ± 0.0012 Å
• α: 84.1575 ± 0.0013°
• β: 73.4498 ± 0.0012°
• γ: 79.8242 ± 0.0013°
• Cell volume: 5227.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0511
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No