Lewis acid-driven self-assembly of diiridium macrocyclic catalysts imparts substrate selectivity and glutathione tolerance.
Nguyen, Hieu D.; Jana, Rahul D.; Campbell, Dylan T.; Tran, Thi V.; Do, Loi H.; Chemical science 14 (2023) 10264–10272; doi:10.1039/d3sc02836d

data_1569773
_publ_section_title
;
 Lewis acid-driven self-assembly of diiridium macrocyclic catalysts
 imparts substrate selectivity and glutathione tolerance.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              10264
_journal_page_last               10272
_journal_paper_doi               10.1039/d3sc02836d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C120 H120 Cl4 Ir4 N8 Na O13'
_chemical_formula_weight         2815.82
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-02 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.6830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.7943(5)
_cell_length_b                   16.0360(3)
_cell_length_c                   34.0568(6)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      19.35
_cell_measurement_theta_min      2.20
_cell_volume                     14201.1(5)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2163
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            206146
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        18.847
_diffrn_reflns_theta_max         18.847
_diffrn_reflns_theta_min         1.241
_exptl_absorpt_coefficient_mu    3.866
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       block
_exptl_crystal_F_000             5548
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6017
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1157
_refine_ls_number_reflns         11189
_refine_ls_number_restraints     1592
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0542P)^2^+221.4400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7320
_reflns_number_total             11189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc02836d2.cif
_cod_data_source_block           14_a_sq
_cod_depositor_comments          'Adding full bibliography for 1569773.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1569773
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              12009
_shelx_fab_checksum              97832