N,B-Bidentate Boryl Ligand-Supported Iridium Catalyst for Efficient Functional-Group-Directed C-H Borylation.
Wang, Guanghui; Liu, Li; Wang, Hong; Ding, You-Song; Zhou, Jing; Mao, Shuai; Li, Pengfei; Journal of the American Chemical Society 139 (2017) 91–94; doi:10.1021/jacs.6b11867

data_4125395
_publ_section_title
;
 N,B-Bidentate Boryl Ligand-Supported Iridium Catalyst for Efficient
 Functional-Group-Directed C-H Borylation.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              91
_journal_page_last               94
_journal_paper_doi               10.1021/jacs.6b11867
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C31 H33 B Cl Ir N3 Si'
_chemical_formula_weight         714.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.4960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.5710(11)
_cell_length_b                   27.8890(19)
_cell_length_c                   13.1594(9)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.21
_cell_volume                     5704.0(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45604
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.830
_diffrn_reflns_theta_max         24.830
_diffrn_reflns_theta_min         1.310
_exptl_absorpt_coefficient_mu    4.843
_exptl_absorpt_correction_T_max  0.3483
_exptl_absorpt_correction_T_min  0.2088
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       block
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.276
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         9819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+5.6468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8738
_reflns_number_total             9819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b11867_si_003.cif
_cod_data_source_block           wgh2-42
_cod_depositor_comments
;
Adding full bibliography for 4125395--4125396.cif.

2020-05-25
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C62 H66 B2 Cl2 Ir2 N6 Si2'
_cod_original_formula_weight         1428.30
_cod_original_formula_units_Z            4
_cod_database_code               4125395
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.209
_shelx_estimated_absorpt_t_max   0.348
_shelx_res_checksum              97058
_shelx_hkl_checksum              97704