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_7126010
_publ_section_title
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 1,3-Carboboration of iodonium ylides.
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_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         'C23 H6 B F15 O4'
_chemical_formula_sum            'C23 H6 B F15 O4'
_chemical_formula_weight         642.09
_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     iterative
_audit_creation_date             2019-06-22
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
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2019-12-05 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 111.202(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3140(16)
_cell_length_b                   10.1081(14)
_cell_length_c                   18.044(3)
_cell_measurement_reflns_used    1700
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5260
_cell_measurement_theta_min      3.6600
_cell_volume                     2264.0(6)
_computing_cell_refinement       'CrysAlis PRO 1.171.39.45b (Rigaku OD, 2018)'
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.1118
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11032
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         3.300
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.208
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       needle
_exptl_crystal_F_000             1264
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'Re-crystallisation from solvent: Dichloromethane/pentane'
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_exptl_crystal_size_min          0.166
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_refine_diff_density_rms         0.066
_refine_ls_extinction_method     gaussian
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.0645
_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^)+(0.0484P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1995
_reflns_number_total             4127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08749d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7126008--7126012.cif.'
_cod_original_cell_volume        2263.9(6)
_cod_database_code               7126010
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H30A(0.074) H30B(0.074) H30C(0.074) H34A(0.074) H34B(0.074)
 H34C(0.074)
 Fixed X: H30A(0.327831) H30B(0.274217) H30C(0.21662) H34A(-0.000776)
 H34B(0.090121) H34C(-0.027345)
 Fixed Y: H30A(0.012906) H30B(-0.122124) H30C(0.011401) H34A(0.303259)
 H34B(0.370707) H34C(0.361222)
 Fixed Z: H30A(0.115666) H30B(0.122949) H30C(0.127157) H34A(-0.315365) H34B(-
 0.244089) H34C(-0.243968)
;
_shelx_res_checksum              94416
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
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;