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_7234710
_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         'C54 H44 F4 Ir N6, F6 P, C4 H10 O'
_chemical_formula_sum            'C58 H54 F10 Ir N6 O P'
_chemical_formula_weight         1264.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 125.688(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   45.7191(10)
_cell_length_b                   9.4584(17)
_cell_length_c                   33.211(7)
_cell_measurement_reflns_used    11725
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      1.80
_cell_volume                     11664(3)
_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27'
_computing_data_collection
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b27'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            44211
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         1.097
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5072.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile/diethyl ether'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         5.73
_refine_diff_density_min         -2.43
_refine_ls_extinction_coef       0.00167(15)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1792P)^2^+43.1065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2938
_reflns_number_gt                8481
_reflns_number_total             10577
_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           3
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7234710
_shelx_res_checksum              35747
_shelx_hkl_checksum              20308