Luminescent halido(aryl) Pt(iv) complexes obtained via oxidative addition of iodobenzene or diaryliodonium salts to bis-cyclometalated Pt(ii) precursors
López-López, Juan-Carlos; Bautista, Delia; González-Herrero, Pablo; Dalton Transactions  (2021) –; doi:10.1039/D1DT02349G

data_7708258
_publ_section_title
;
 Luminescent halido(aryl) Pt(iv) complexes obtained via oxidative addition
 of iodobenzene or diaryliodonium salts to bis-cyclometalated Pt(ii)
 precursors
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02349G
_journal_year                    2021
_chemical_formula_sum            'C36.5 H33 Cl F6 N3 P Pt'
_chemical_formula_weight         889.17
_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
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-09 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                82.664(3)
_cell_angle_beta                 77.421(3)
_cell_angle_gamma                73.664(3)
_cell_formula_units_Z            4
_cell_length_a                   12.0157(8)
_cell_length_b                   14.6749(11)
_cell_length_c                   21.5970(15)
_cell_measurement_reflns_used    9596
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.2
_cell_volume                     3557.7(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc.)'
_computing_data_collection       'APEX3 2019.1_0 (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc.)'
_computing_molecular_graphics    'Olex2-version 1.2.10'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.40
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II CMOS'
_diffrn_measurement_method       '\w-scans and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            277411
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.578
_diffrn_reflns_theta_min         1.873
_diffrn_source                   'high brilliance microfocus sealed tube '
_exptl_absorpt_coefficient_mu    4.126
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       prism
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.917
_refine_diff_density_min         -1.977
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         21738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+8.0880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18755
_reflns_number_total             21738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02349g2.cif
_cod_data_source_block           JCB25a_0msp1_a_sq
_cod_original_formula_sum        'C36.50 H33 Cl F6 N3 P Pt'
_cod_database_code               7708258
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.361
_shelx_estimated_absorpt_t_max   0.761
_shelx_res_checksum              4791
_shelx_fab_checksum              88988