Information card for entry 2300757

Structure parameters

• Formula: C52 H48 F12 Hg P6
• Calculated formula: C52 H48 F12 Hg P6
• SMILES: [Hg]12([P](c3ccccc3)(CC[P]2(c2ccccc2)c2ccccc2)c2ccccc2)[P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: The use of effective core potentials in Hirshfeld atom refinement: making quantum crystallography faster in NoSpherA2
• Authors of publication: Kleemiss, Florian; Meurer, Florian; Shenderovich, Ilya G.; Bodensteiner, Michael
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2025
• Journal volume: 58
• Journal issue: 2
• a: 9.9613 ± 0.0001 Å
• b: 11.6741 ± 0.0002 Å
• c: 11.9272 ± 0.0002 Å
• α: 102.495 ± 0.001°
• β: 107.125 ± 0.001°
• γ: 96.849 ± 0.001°
• Cell volume: 1268.99 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No