Efficient near-infrared (NIR) polymer light-emitting diodes (PLEDs) based on heteroleptic iridium(iii) complexes with post-modification effects of intramolecular hydrogen bonding or BF2-chelation
Fu, Guorui; Zheng, Hao; He, Yani; Li, Wentao; Lü, Xingqiang; He, Hongshan; Journal of Materials Chemistry C 6 (2018) 10589–; doi:10.1039/C8TC03432J

data_7237477
_publ_section_title
;
 Efficient near-infrared (NIR) polymer light-emitting diodes (PLEDs) based
 on heteroleptic iridium(iii) complexes with post-modification effects of
 intramolecular hydrogen bonding or BF2-chelation
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10589
_journal_paper_doi               10.1039/C8TC03432J
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C44 H32 Ir N3 O5 S2'
_chemical_formula_weight         939.05
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-07-12 deposited with the CCDC.
2018-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.767(2)
_cell_length_b                   27.035(5)
_cell_length_c                   12.935(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3713.8(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29379
_diffrn_reflns_theta_full        26.66
_diffrn_reflns_theta_max         26.66
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    3.760
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.081
_refine_diff_density_min         -2.224
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+9.4614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                6146
_reflns_number_total             7725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc03432j2.cif
_cod_data_source_block           1
_cod_original_cell_volume        3713.9(13)
_cod_original_sg_symbol_H-M      P
_cod_database_code               7237477