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_4515020
_publ_section_title
;
 Synthesis of Multifunctional Aryl(trifloxyalkenyl)iodonium Triflate
 Salts.
;
_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         'C13 H15 F3 I O3 S, C F3 O3 S'
_chemical_formula_sum            'C14 H15 F6 I O6 S2'
_chemical_formula_weight         584.28
_chemical_name_common            'Novak Z'
_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                 95.394(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.491(3)
_cell_length_b                   8.9223(19)
_cell_length_c                   21.300(4)
_cell_measurement_reflns_used    647
_cell_measurement_temperature    298.(2)
_cell_measurement_theta_max      25.5767
_cell_measurement_theta_min      2.4630
_cell_volume                     2174.1(8)
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX, PublCIF'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0341
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18582
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.74
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.61
_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    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.673
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.627
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0862P)^2^+4.5274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                3332
_reflns_number_total             3963
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {4675ca5d-215d-4631-9d16-5485990eef55}
_cod_data_source_file            ao9b00728_si_002.cif
_cod_data_source_block           7b
_cod_database_code               4515020
_shelx_res_checksum              19052
_shelx_hkl_checksum              24309