Solubilised bright blue-emitting iridium complexes for solution processed OLEDs
Adam F. Henwood; Ashu K. Bansal; David B. Cordes; Alexandra M. Z. Slawin; Ifor D. W. Samuel; Eli Zysman-Colman; Journal of Materials Chemistry C 4 (2016) 3726–3737; doi:10.1039/C6TC00151C

data_7234709
_publ_section_title
;
 Solubilised bright blue-emitting iridium complexes for solution processed
 OLEDs
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3726
_journal_page_last               3737
_journal_paper_doi               10.1039/C6TC00151C
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C58 H56 F4 Ir N4, F6 P, C6 H14 O'
_chemical_formula_sum            'C64 H70 F10 Ir N4 O P'
_chemical_formula_weight         1324.46
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                112.85(2)
_cell_angle_beta                 94.28(2)
_cell_angle_gamma                98.581(18)
_cell_formula_units_Z            2
_cell_length_a                   11.239(4)
_cell_length_b                   16.275(5)
_cell_length_c                   20.538(6)
_cell_measurement_reflns_used    2723
_cell_measurement_temperature    173
_cell_measurement_theta_max      46.90
_cell_measurement_theta_min      19.40
_cell_volume                     3387(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (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 0.968
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1100
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34115
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.598
_diffrn_reflns_theta_min         2.975
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.525
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1344.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile/diisopropyl ether'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.65
_refine_diff_density_min         -1.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     730
_refine_ls_number_reflns         11900
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.1060
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1716P)^2^+19.7252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2923
_refine_ls_wR_factor_ref         0.3111
_reflns_number_gt                9353
_reflns_number_total             11900
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            J-Mater-Chem-C-2016-4-3726.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234709
_shelx_res_checksum              74356
_shelx_hkl_checksum              36870