Highly efficient green electroluminescence of iridium(iii) complexes based on (1H-pyrazol-5-yl)pyridine derivatives ancillary ligands with low efficiency roll-off
Su, Ning; Lu, Guang-Zhao; Zheng, You-Xuan; Journal of Materials Chemistry C 6 (2018) 5778–; doi:10.1039/C8TC01182F

data_7237314
_publ_section_title
;
 Highly efficient green electroluminescence of iridium(iii) complexes
 based on (1H-pyrazol-5-yl)pyridine derivatives ancillary ligands with low
 efficiency roll-off
;
_journal_issue                   21
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5778
_journal_paper_doi               10.1039/C8TC01182F
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C33 H22 F6 Ir N5'
_chemical_formula_weight         794.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-03-09 deposited with the CCDC.
2018-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.461(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.666(2)
_cell_length_b                   16.9546(19)
_cell_length_c                   21.093(2)
_cell_measurement_reflns_used    6472
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      2.42
_cell_volume                     6117.6(11)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1090
_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33806
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.190
_exptl_absorpt_coefficient_mu    4.433
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         2.134
_refine_diff_density_min         -1.699
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         10774
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+18.0050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6427
_reflns_number_total             10774
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc01182f2.cif
_cod_data_source_block           170405zyx_CF3ppyIrPyPzMe_0m_a
_cod_original_cell_volume        6117.7(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237314
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.381
_shelx_estimated_absorpt_t_max   0.442
_shelx_res_checksum              37195
_shelx_hkl_checksum              85540