Ligand effect of cyclometallated iridium(iii) complexes on N-alkylation of amines in hydrogen borrowing reactions
Chen, Yi-Sheng; Chiu, Siang-Yu; Li, Chia-Ying; Chen, Tsun-Ren; Chen, Jhy-Der; RSC Advances 13 (2023) 31948–31961; doi:10.1039/D3RA07184G

data_7247609
_publ_section_title
;
 Ligand effect of cyclometallated iridium(iii) complexes on N-alkylation
 of amines in hydrogen borrowing reactions
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              31948
_journal_page_last               31961
_journal_paper_doi               10.1039/D3RA07184G
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C40 H31 Cl Ir N2 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H35 Cl5 Ir N2 P'
_chemical_formula_weight         968.14
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-09-30 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                83.693(3)
_cell_angle_beta                 70.637(3)
_cell_angle_gamma                82.745(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0738(5)
_cell_length_b                   13.2326(6)
_cell_length_c                   13.7902(5)
_cell_measurement_reflns_used    12401
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.1460
_cell_measurement_theta_min      2.8721
_cell_volume                     1886.19(14)
_computing_cell_refinement
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_collection
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16612
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         2.88
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.970
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) 
(compiled Apr 28 2010,14:27:37) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.54
_refine_diff_density_max         0.900
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                7782
_reflns_number_total             8694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3ra07184g2.cif
_cod_data_source_block           pppph
_cod_database_code               7247609