Ir(III)-Catalyzed Stereoselective Haloamidation of Alkynes Enabled by Ligand Participation.
Hong, Seung Youn; Son, Junsoo; Kim, Dongwook; Chang, Sukbok; Journal of the American Chemical Society 140 (2018) 12359–12363; doi:10.1021/jacs.8b08134

data_4133045
_publ_section_title
;
 Ir(III)-Catalyzed Stereoselective Haloamidation of Alkynes Enabled by
 Ligand Participation.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12359
_journal_page_last               12363
_journal_paper_doi               10.1021/jacs.8b08134
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C11 H10 Cl N O'
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
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_cell_angle_gamma                90
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_cell_length_c                   37.037(4)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    120(2)
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_cell_measurement_theta_min      2.99
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       10
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
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_exptl_crystal_size_max          0.450
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
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_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^)+15.9926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2350
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08134_si_002.cif
_cod_data_source_block           Mono_14
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4133045
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.946
_shelx_res_checksum              16716
_shelx_hkl_checksum              30148