An Unprecedented Family of Luminescent Iridium(III) Complexes Bearing a Six-Membered Chelated Tridentate C^N^C Ligand.
Hierlinger, Claus; Roisnel, Thierry; Cordes, David B.; Slawin, Alexandra M. Z.; Jacquemin, Denis; Guerchais, Véronique; Zysman-Colman, Eli; Inorganic chemistry 56 (2017) 5182–5188; doi:10.1021/acs.inorgchem.7b00328

data_4345843
_publ_section_title
;
 An Unprecedented Family of Luminescent Iridium(III) Complexes Bearing a
 Six-Membered Chelated Tridentate C^N^C Ligand.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5182
_journal_page_last               5188
_journal_paper_doi               10.1021/acs.inorgchem.7b00328
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C38 H35 Cl F6 Ir N3, C H2 Cl2'
_chemical_formula_sum            'C39 H37 Cl3 F6 Ir N3'
_chemical_formula_weight         960.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2016-11-08
_audit_creation_method           'by CrystalStructure 4.2'
_cell_angle_alpha                86.300(6)
_cell_angle_beta                 81.439(6)
_cell_angle_gamma                77.394(6)
_cell_formula_units_Z            4
_cell_length_a                   13.2316(11)
_cell_length_b                   15.2465(12)
_cell_length_c                   19.5943(19)
_cell_measurement_reflns_used    3775
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.00
_cell_volume                     3812.5(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62965
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.358
_diffrn_reflns_theta_min         1.592
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.784
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896.00
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.21
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     977
_refine_ls_number_reflns         13863
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0061P)^2^+13.1497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8794
_reflns_number_total             13863
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic7b00328_si_002.cif
_cod_data_source_block           3
_cod_database_code               4345843
_shelx_res_checksum              92519
_shelx_hkl_checksum              74487