Efficient Synthesis of Tris-Heteroleptic Iridium(III) Complexes Based on the Zn(2+)-Promoted Degradation of Tris-Cyclometalated Iridium(III) Complexes and Their Photophysical Properties.
Tamura, Yuichi; Hisamatsu, Yosuke; Kumar, Sarvendra; Itoh, Taiki; Sato, Kyouhei; Kuroda, Reiko; Aoki, Shin; Inorganic chemistry 56 (2017) 812–833; doi:10.1021/acs.inorgchem.6b02270

data_4344979
_publ_section_title
;
 Efficient Synthesis of Tris-Heteroleptic Iridium(III) Complexes Based on
 the Zn(2+)-Promoted Degradation of Tris-Cyclometalated Iridium(III)
 Complexes and Their Photophysical Properties.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              812
_journal_page_last               833
_journal_paper_doi               10.1021/acs.inorgchem.6b02270
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C38 H27 F2 Ir N4 O2 S'
_chemical_formula_sum            'C38 H27 F2 Ir N4 O2 S'
_chemical_formula_weight         833.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.353(5)
_cell_angle_beta                 86.921(5)
_cell_angle_gamma                71.791(5)
_cell_formula_units_Z            2
_cell_length_a                   10.215(5)
_cell_length_b                   10.959(5)
_cell_length_c                   16.413(5)
_cell_measurement_reflns_used    216
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.40
_cell_volume                     1720.7(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0392
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8981
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    3.991
_exptl_absorpt_correction_T_max  0.6680
_exptl_absorpt_correction_T_min  0.3541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadab
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
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_platon_squeeze_details          Platon
_refine_diff_density_max         3.545
_refine_diff_density_min         -1.581
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     433
_refine_ls_number_reflns         6240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                5131
_reflns_number_total             6240
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b02270_si_006.cif
_cod_data_source_block           ti0323_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4344979--4344983.cif.
;
_cod_original_sg_symbol_H-M      'P-1  '
_cod_database_code               4344979
_platon_squeeze_void_probe_radius 1.20