Lewis Acidity Scale of Diaryliodonium Ions toward Oxygen, Nitrogen, and Halogen Lewis Bases.
Mayer, Robert J.; Ofial, Armin R.; Mayr, Herbert; Legault, Claude Y.; Journal of the American Chemical Society 142 (2020) 5221–5233; doi:10.1021/jacs.9b12998

data_4134313
_publ_section_title
;
 Lewis Acidity Scale of Diaryliodonium Ions toward Oxygen, Nitrogen, and
 Halogen Lewis Bases.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5221
_journal_page_last               5233
_journal_paper_doi               10.1021/jacs.9b12998
_journal_volume                  142
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12 H10 I, C6 H4 N O3'
_chemical_formula_sum            'C18 H14 I N O3'
_chemical_formula_weight         419.20
_chemical_name_common            RM681
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_code                C12H10I_C6H4NO3_wo030_mayr
_audit_creation_date             2018-06-07
_audit_creation_method           SHELXL-2014
_audit_update_record             08-Jun-18
_cell_angle_alpha                90
_cell_angle_beta                 102.753(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5544(10)
_cell_length_b                   15.5553(11)
_cell_length_c                   8.5423(6)
_cell_measurement_reflns_used    1627
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.5020
_cell_measurement_theta_min      4.5290
_cell_volume                     1627.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement
;
Sheldrick, G. M. (2008).
<i>Acta Cryst.</i> A<b>64</b>, 112--122.
;
_computing_structure_solution
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -91.00   2.00   1.00   15.00    --  -20.29 -57.00-180.00   93
  2  \w    -16.00  25.00   1.00   15.00    --  -20.29 -99.00  90.00   41
  3  \w    -44.00  48.00   1.00   15.00    --  -20.29  57.00 -30.00   92
  4  \w     -8.00  93.00   1.00   15.00    --   21.54  38.00 120.00  101
;
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford XCalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0573465000
_diffrn_orient_matrix_UB_12      -0.0064757000
_diffrn_orient_matrix_UB_13      0.0184716000
_diffrn_orient_matrix_UB_21      0.0081442000
_diffrn_orient_matrix_UB_22      0.0451466000
_diffrn_orient_matrix_UB_23      0.0019712000
_diffrn_orient_matrix_UB_31      0.0001048000
_diffrn_orient_matrix_UB_32      0.0004585000
_diffrn_orient_matrix_UB_33      0.0830497000
_diffrn_radiation_collimation    '0.5 mm collimator'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4643
_diffrn_reflns_point_group_measured_fraction_full 0.835
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_min         4.236
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.982
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       rod
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 937 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(15)
_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     208
_refine_ls_number_reflns         2760
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0060P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0421
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_full    0.674
_reflns_Friedel_fraction_max     0.655
_reflns_number_gt                2534
_reflns_number_total             2760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b12998_si_002.cif
_cod_data_source_block           wo030
_cod_depositor_comments
'Adding full bibliography for 4134313--4134314.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4134313
_shelx_estimated_absorpt_t_min   0.435
_shelx_estimated_absorpt_t_max   0.947
_shelxl_version_number           2014-3
_shelx_res_checksum              51573
_shelx_hkl_checksum              2148