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_7247612
_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_sum            'C42 H32 Cl5 F3 Ir N2 P'
_chemical_formula_weight         1022.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-09-30 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                84.55(3)
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_cell_angle_gamma                83.10(3)
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_cell_length_c                   14.035(17)
_cell_measurement_reflns_used    5736
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.23
_cell_volume                     2004(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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1774
_diffrn_reflns_av_unetI/netI     0.1708
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_coefficient_mu    3.752
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       plate
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_refine_ls_number_reflns         7871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0209P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4841
_reflns_number_total             7871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra07184g2.cif
_cod_data_source_block           12677_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7247612
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.521
_shelx_estimated_absorpt_t_max   0.705
_shelx_res_checksum              42904