CH Bond-activation in aromatic ketones mediated by Iridium-Tris(pyrazolyl) borate complexes
Ortiz-Hernández, Mariana; Salazar, Verónica; Mendoza-Espinosa, Daniel; Gomez-Bonilla, Manuel Alejandro; Cristobal, Crispin; Ortega-Alfaro, M. Carmen; Suárez, Andrés; Sandoval-Chavez, Cesar; Dalton Transactions  (2023) –; doi:10.1039/D3DT02849F

data_7714447
_publ_section_title
;
 CH Bond-activation in aromatic ketones mediated by
 Iridium-Tris(pyrazolyl) borate complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02849F
_journal_year                    2023
_chemical_formula_moiety         'C87 H99 B3 F3 Ir3 N18 O3'
_chemical_formula_sum            'C87 H99 B3 F3 Ir3 N18 O3'
_chemical_formula_weight         2110.87
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-30 deposited with the CCDC.	2023-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   21.333(3)
_cell_length_b                   21.333(3)
_cell_length_c                   41.366(6)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.14
_cell_measurement_theta_min      2.26
_cell_volume                     16303(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            6315
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.984
_diffrn_reflns_theta_max         24.984
_diffrn_reflns_theta_min         1.207
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.717
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       needle
_exptl_crystal_F_000             6264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.699
_refine_diff_density_min         -1.664
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6315
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0537
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5208
_reflns_number_total             6315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02849f2.cif
_cod_data_source_block           mp00119b_sq_tw
_cod_original_cell_volume        16303(5)
_cod_database_code               7714447
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              99642
_shelx_fab_checksum              4503