Heterolytic cleavage of the B-H bond in H<sub>3</sub>B·L (L = THF, NMe<sub>2</sub>H) by an electrophilic Ir(III) pincer complex [Ir(H)(PMe<sub>3</sub>)(<sup><i>t</i>Bu4</sup>POCOP)][BArF4].
Pradhan, Mitarani; Surati, Zeel Y.; Pal, Apurba Kumar; Vanka, Kumar; Jagirdar, Balaji R.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 476–491; doi:10.1039/d5dt01780g

data_7720403
_publ_section_title
;
 Heterolytic cleavage of the B-H bond in H<sub>3</sub>B&#xb7;L (L = THF,
 NMe<sub>2</sub>H) by an electrophilic Ir(III) pincer complex
 [Ir(H)(PMe<sub>3</sub>)(<sup><i>t</i>Bu4</sup>POCOP)][BArF4].
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              476
_journal_page_last               491
_journal_paper_doi               10.1039/d5dt01780g
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C32 H12 B F24, C25 H49 Ir O2 P3'
_chemical_formula_sum            'C57 H61 B F24 Ir O2 P3'
_chemical_formula_weight         1529.97
_chemical_name_systematic        '[Ir(H)(PMe3)(tBu4POCOP)][BArF4]'
_chemical_properties_physical    Air-sensitive
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-13 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.8790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2359(5)
_cell_length_b                   39.5973(14)
_cell_length_c                   12.9688(4)
_cell_measurement_reflns_used    9559
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.22
_cell_measurement_theta_min      2.65
_cell_volume                     6269.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            200295
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.530
_diffrn_reflns_theta_min         2.442
_exptl_absorpt_coefficient_mu    2.318
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3048
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.123
_refine_diff_density_min         -3.151
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         19101
_refine_ls_number_restraints     597
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0059P)^2^+18.5298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16874
_reflns_number_total             19101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01780g2.cif
_cod_data_source_block           ir_h_pme3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7720403
_shelx_estimated_absorpt_t_min   0.465
_shelx_estimated_absorpt_t_max   0.737
_shelx_res_checksum              85685
_shelx_hkl_checksum              60989