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_7237315
_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 H19 F9 Ir N5'
_chemical_formula_weight         848.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 99.0370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2965(12)
_cell_length_b                   16.5703(15)
_cell_length_c                   14.9226(12)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.33
_cell_volume                     3002.8(5)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22054
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         1.849
_exptl_absorpt_coefficient_mu    4.536
_exptl_absorpt_correction_T_max  0.7269
_exptl_absorpt_correction_T_min  0.5642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         2.437
_refine_diff_density_min         -2.281
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0527P)^2^+2.9904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4823
_reflns_number_total             5296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc01182f2.cif
_cod_data_source_block           111_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7237315
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.374
_shelx_estimated_absorpt_t_max   0.435
_shelx_res_checksum              89196
_shelx_hkl_checksum              24869