Information card for entry 7049819

Structure parameters

• Formula: C179.35 H166.7 Cl0.43 K2 N18 Ni2 O5.78 P12 S12
• Calculated formula: C179.352 H166.704 Cl0.432 K2 N18 Ni2 O5.784 P12 S12
• 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: 15.9889 ± 0.0006 Å
• b: 16.2392 ± 0.0006 Å
• c: 20.4481 ± 0.0007 Å
• α: 67.523 ± 0.001°
• β: 89.428 ± 0.001°
• γ: 62.557 ± 0.001°
• Cell volume: 4263.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No