Impact of the use of sterically congested Ir(iii) complexes on the performance of light-emitting electrochemical cells
Hierlinger, Claus; Trzop, Elzbieta; Toupet, Loïc; Ávila, Jorge; La-Placa, Maria-Grazia; Bolink, Henk J.; Guerchais, Véronique; Zysman-Colman, Eli; Journal of Materials Chemistry C 6 (2018) 6385–; doi:10.1039/C8TC01130C

data_7237308
_publ_section_title
;
 Impact of the use of sterically congested Ir(iii) complexes on the
 performance of light-emitting electrochemical cells
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6385
_journal_paper_doi               10.1039/C8TC01130C
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         '3(C H2 Cl2), F6 P, C48 H56 Ir N4'
_chemical_formula_sum            'C51 H62 Cl6 F6 Ir N4 P'
_chemical_formula_weight         1280.91
_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
_audit_block_doi                 10.5517/cc13qywn
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-01-05 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                63.787(4)
_cell_angle_beta                 70.237(3)
_cell_angle_gamma                87.517(2)
_cell_formula_units_Z            2
_cell_length_a                   14.5179(4)
_cell_length_b                   14.7719(6)
_cell_length_c                   15.0424(6)
_cell_measurement_reflns_used    9441
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.7200
_cell_measurement_theta_min      3.3080
_cell_volume                     2702.2(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'MERCURY 3.3(CCDC, 2014)'
_computing_publication_material  'WINGX (L.J. Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_diffrn_ambient_temperature      140.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20652
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         3.039
_exptl_absorpt_coefficient_mu    2.856
_exptl_absorpt_correction_T_max  0.70699
_exptl_absorpt_correction_T_min  0.58752
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'Alcock(1970) crystallographic computing,p271'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.143
_refine_diff_density_max         1.348
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         11770
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+11.6915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9128
_reflns_number_total             11770
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc01130c2.cif
_cod_data_source_block           chi20_mo_140k
_cod_database_code               7237308
_shelx_res_checksum              99546
_shelx_hkl_checksum              43723