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_4515019
_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         'C9 H7 F3 I O3 S, C F3 O3 S'
_chemical_formula_sum            'C10 H7 F6 I O6 S2'
_chemical_formula_weight         528.18
_chemical_name_common            'Novak BF317'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.426(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.402(3)
_cell_length_b                   6.1909(18)
_cell_length_c                   25.548(7)
_cell_measurement_reflns_used    85
_cell_measurement_temperature    298.(2)
_cell_measurement_theta_max      27.4554
_cell_measurement_theta_min      4.8494
_cell_volume                     1767.7(8)
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture with CMOS detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror '
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22513
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.74
_diffrn_source                   'microsource sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    2.131
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2017)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.754
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+1.1695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                3012
_reflns_number_total             3243
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {272c6742-734a-498d-aff4-7f6251c31876}
_cod_data_source_file            ao9b00728_si_002.cif
_cod_data_source_block           7a
_cod_original_cell_volume        1767.7(9)
_cod_database_code               4515019
_shelx_res_checksum              11078
_shelx_hkl_checksum              35910