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_7236756
_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         'C38 H26 B F10 Ir N10'
_chemical_formula_sum            'C38 H26 B F10 Ir N10'
_chemical_formula_weight         1015.70
_chemical_name_common            k161103
_chemical_name_systematic        Ir(dfCF3)2bor
_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     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                107.895(6)
_cell_angle_beta                 96.247(7)
_cell_angle_gamma                107.337(6)
_cell_formula_units_Z            2
_cell_length_a                   10.044(4)
_cell_length_b                   13.686(5)
_cell_length_c                   17.345(7)
_cell_measurement_reflns_used    8262
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.270
_cell_measurement_theta_min      2.265
_cell_volume                     2112.5(14)
_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 0.601
_diffrn_measured_fraction_theta_max 0.656
_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  0.0489
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.601
_diffrn_reflns_Laue_measured_fraction_max 0.656
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            17375
_diffrn_reflns_point_group_measured_fraction_full 0.601
_diffrn_reflns_point_group_measured_fraction_max 0.656
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.373
_diffrn_reflns_theta_min         1.265
_exptl_absorpt_coefficient_mu    3.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldric, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.558
_exptl_transmission_factor_min   0.298
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0566P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5949
_reflns_number_total             6943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc00844a2.cif
_cod_data_source_block           shelx
_cod_database_code               7236756
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              92343
_shelx_hkl_checksum              14634
_platon_squeeze_void_probe_radius 1.20