Synthesis of Multifunctional Aryl(trifloxyalkenyl)iodonium Triflate Salts.
Tóth, Balázs L; Béke, Ferenc; Egyed, Orsolya; Bényei, Attila; Stirling, András; Novák, Zoltán; ACS omega 4 (2019) 9188–9197; doi:10.1021/acsomega.9b00728

data_4515024
_publ_section_title
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 Synthesis of Multifunctional Aryl(trifloxyalkenyl)iodonium Triflate
 Salts.
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_journal_issue                   5
_journal_name_full               'ACS omega'
_journal_page_first              9188
_journal_page_last               9197
_journal_paper_doi               10.1021/acsomega.9b00728
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         'C16 H13 F3 I O3 S, C F3 O3 S'
_chemical_formula_sum            'C17 H13 F6 I O6 S2'
_chemical_formula_weight         618.29
_chemical_name_common            Novak
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.415(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3150(3)
_cell_length_b                   11.1616(4)
_cell_length_c                   32.2940(16)
_cell_measurement_reflns_used    8416
_cell_measurement_temperature    298.(2)
_cell_measurement_theta_max      25.2775
_cell_measurement_theta_min      2.5273
_cell_volume                     2272.22(18)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
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_computing_molecular_graphics    Mercury
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
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_diffrn_ambient_temperature      298.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \p scan'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
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_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14153
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.63
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.110
_refine_diff_density_min         -1.075
_refine_ls_extinction_coef       0.0012(8)
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         14153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+6.4523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1830
_reflns_number_gt                11298
_reflns_number_total             14153
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {f8b74983-607c-4200-ba2c-f80b6f871840}
_publcif_info_exptl_table_max_cols 4
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