Information card for entry 4329616

Structure parameters

• Formula: C14 H14 N0.5 Ni0.25 O P S0.5
• Calculated formula: C14 H14 N0.5 Ni0.25 O P S0.5
• Title of publication: Investigating Magnetostructural Correlations in the Pseudooctahedral trans-[NiII{(OPPh2)(EPPh2)N}2(sol)2] Complexes (E = S, Se; sol = DMF, THF) by Magnetometry, HFEPR, and ab Initio Quantum Chemistry
• Authors of publication: Dimitrios Maganas; J. Krzystek; Eleftherios Ferentinos; Alexander M. Whyte; Neil Robertson; Vassilis Psycharis; Aris Terzis; Frank Neese; Panayotis Kyritsis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 7218 - 7231
• a: 13.7934 ± 0.0002 Å
• b: 9.4958 ± 0.0001 Å
• c: 20.75 ± 0.0003 Å
• α: 90°
• β: 105.425 ± 0.001°
• γ: 90°
• Cell volume: 2619.92 ± 0.06 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No