Information card for entry 2242702

Structure parameters

• Common name: bis(dppe))nickel(II) bis(triflate)
• Chemical name: Bis[1,2-bis(diphenylphosphanyl)ethane]nickel(II) bis(trifluoromethanesulfonate)
• Formula: C54 H48 F6 Ni O6 P4 S2
• Calculated formula: C54 H48 F6 Ni O6 P4 S2
• Title of publication: Crystal structure at 100K of bis[1,2-bis(diphenylphosphanyl)ethane]nickel(II) bis(trifluoromethanesulfonate): a possible negative thermal expansion molecular material
• Authors of publication: Cano-Benítez, Cristian A.; Metta-Magaña, Alejandro J.; Duarte-Ruiz, Álvaro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• Pages of publication: 1678 - 1681
• a: 11.0462 ± 0.0004 Å
• b: 16.1813 ± 0.0006 Å
• c: 14.3914 ± 0.0005 Å
• α: 90°
• β: 98.143 ± 0.001°
• γ: 90°
• Cell volume: 2546.41 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes