Important role of ancillary ligand in the emission behaviours of blue-emitting heteroleptic Ir(iii) complexes
Cho, Yang-Jin; Kim, So-Yoen; Kim, Jin-Hyoung; Crandell, Douglas W.; Baik, Mu-Hyun; Lee, Jiwon; Kim, Chul Hoon; Son, Ho-Jin; Han, Won-Sik; Kang, Sang Ook; Journal of Materials Chemistry C 5 (2017) 4480–; doi:10.1039/C7TC00844A

data_7236757
_publ_section_title
;
 Important role of ancillary ligand in the emission behaviours of
 blue-emitting heteroleptic Ir(iii) complexes
;
_journal_issue                   18
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4480
_journal_paper_doi               10.1039/C7TC00844A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C32 H18 F10 Ir N3 O2'
_chemical_formula_sum            'C32 H18 F10 Ir N3 O2'
_chemical_formula_weight         858.57
_chemical_name_systematic        Ir(dfCF3)2pic
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-03 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.236(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3776(7)
_cell_length_b                   11.0464(6)
_cell_length_c                   25.9094(12)
_cell_measurement_reflns_used    5535
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.242
_cell_measurement_theta_min      2.480
_cell_volume                     3302.0(3)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26011
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_min         1.950
_exptl_absorpt_coefficient_mu    4.133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldric, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_description       rod
_exptl_crystal_F_000             1656
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   0.585
_exptl_transmission_factor_min   0.505
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0561P)^2^+1.6164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6672
_reflns_number_total             8209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc00844a2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236757
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              63673
_shelx_hkl_checksum              41202
_platon_squeeze_void_probe_radius 1.20