Effect of Ligand Structure on the Electron Density and Activity of Iridium Catalysts for the Borylation of Alkanes
Larsen, Matthew A.; Oeschger, Raphael J.; Hartwig, John F.; ACS Catalysis  (2020) 3415–3424; doi:10.1021/acscatal.0c00152

data_4517446
_publ_section_title
;
 Effect of Ligand Structure on the Electron Density and Activity of
 Iridium Catalysts for the Borylation of Alkanes
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              3415
_journal_page_last               3424
_journal_paper_doi               10.1021/acscatal.0c00152
_journal_year                    2020
_chemical_formula_sum            'C56 H99 B3 Ir N2 O7 Si2'
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_cell_measurement_theta_max      25.38
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         25.384
_diffrn_reflns_theta_min         1.410
_diffrn_source                   'microfocus rotating anode'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
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_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0441
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_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^)+(0.0310P)^2^+7.6061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             11182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs0c00152_si_002.cif
_cod_data_source_block           Complex6d
_cod_depositor_comments          'Adding full bibliography for 4517446.cif.'
_cod_original_cell_volume        3058.52(16)
_cod_database_code               4517446
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.956
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_shelx_res_checksum              27978
_shelx_hkl_checksum              499