Bright and stable light-emitting electrochemical cells based on an intramolecularly pi-stacked, 2-naphthyl-substituted iridium complex
Gabriel E. Schneider; Antonio Pertegas; Edwin C. Constable; Catherine E. Housecroft; Nik Hostettler; Collin D. Morris; Jennifer A. Zampese; Henk J. Bolink; Jose M. Junquera-Hernandez; Enrique Orti; Michele Sessolo; Journal of Materials Chemistry C 2 (2014) 7047–7055; doi:10.1039/C4TC01171F

data_7233829
_publ_section_title
;
 Bright and stable light-emitting electrochemical cells based on an
 intramolecularly pi-stacked, 2-naphthyl-substituted iridium complex
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7047
_journal_page_last               7055
_journal_paper_doi               10.1039/C4TC01171F
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C42 H30 Ir N4, F6 P'
_chemical_formula_sum            'C42 H30 F6 Ir N4 P'
_chemical_formula_weight         927.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.8655(10)
_cell_length_b                   34.2298(10)
_cell_length_c                   17.5645(5)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.78
_cell_measurement_theta_min      4.52
_cell_volume                     14348.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            108787
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.181
_diffrn_reflns_theta_min         3.380
_exptl_absorpt_coefficient_mu    8.224
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       block
_exptl_crystal_F_000             7296
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.867
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         6518
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+144.2324P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1222
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5227
_reflns_number_total             6518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2014-2-7047.cif
_cod_data_source_block           gs88
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               7233829
_shelx_estimated_absorpt_t_min   0.265
_shelx_estimated_absorpt_t_max   0.790
_shelxl_version_number           2013-2
_shelx_res_checksum              58814
_shelx_hkl_checksum              83638