Structural verification and new reactivity for Stang's reagent, [PhI(CN)][OTf].
Bennetts, Jason D.; Barwise, Lachlan; Sharp-Bucknall, Lachlan; White, Keith F.; Hogan, Conor F.; Dutton, Jason L.; Dalton transactions (Cambridge, England : 2003) 52 (2023) 8536–8539; doi:10.1039/d3dt01765f

data_7713245
_publ_section_title
;
 Structural verification and new reactivity for Stang's reagent,
 [PhI(CN)][OTf].
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8536
_journal_page_last               8539
_journal_paper_doi               10.1039/d3dt01765f
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C8 H5 F3 I N O3 S'
_chemical_formula_weight         379.09
_chemical_name_common            'Stang's reagent'
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-20 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.386(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6343(2)
_cell_length_b                   12.3673(6)
_cell_length_c                   16.8451(9)
_cell_measurement_reflns_used    4667
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      71.0
_cell_measurement_theta_min      4.43
_cell_volume                     1170.35(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2021/3 (Sheldrick, 2021)'
_computing_structure_solution    'SHELXT-2021/3 (Sheldrick, 2021)'
_diffrn_ambient_temperature      175(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11171
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.299
_diffrn_reflns_theta_min         4.440
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    23.57
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_description       rod
_exptl_crystal_F_000             720
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.709
_refine_diff_density_min         -2.389
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       0.0018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0658
_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^)+(0.1627P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1575
_reflns_number_total             2264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01765f2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7713245
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              61680
_shelx_hkl_checksum              92724