1,3-Carboboration of iodonium ylides.
Gazis, Theodore A.; Mohajeri Thaker, Bayan A. J.; Willcox, Darren; Ould, Darren M. C.; Wenz, Jan; Rawson, Jeremy M.; Hill, Michael S.; Wirth, Thomas; Melen, Rebecca L.; Chemical communications (Cambridge, England) 56 (2020) 3345–3348; doi:10.1039/c9cc08749d

data_7126012
_publ_section_title
;
 1,3-Carboboration of iodonium ylides.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3345
_journal_page_last               3348
_journal_paper_doi               10.1039/c9cc08749d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C32 H15 B F15 I O2'
_chemical_formula_sum            'C32 H15 B F15 I O2'
_chemical_formula_weight         854.15
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-12-05 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.564(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   16.1557(4)
_cell_length_b                   37.6672(11)
_cell_length_c                   16.7091(4)
_cell_measurement_reflns_used    19129
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.701
_cell_measurement_theta_min      3.688
_cell_volume                     9841.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            83238
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.321
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
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            colorless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       needle
_exptl_crystal_F_000             4992
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/pentane'
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.534
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1384
_refine_ls_number_reflns         22003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0583P)^2^+14.4429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15239
_reflns_number_total             22003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08749d2.cif
_cod_data_source_block           rm1928h_sq
_cod_depositor_comments
'Adding full bibliography for 7126008--7126012.cif.'
_cod_original_cell_volume        9841.5(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126012
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.899
_shelx_res_checksum              95187
_shelx_fab_checksum              43061