Phenyl- and Pyrazolyl-Functionalized Pyrimidine: Versatile Chromophore of Bis-Tridentate Ir(III) Phosphors for Organic Light-Emitting Diodes
Chen, Yi-Kuang; Kuo, Hsin-Hung; Luo, Dian; Lai, Yi-Ning; Li, Wei-Cheng; Chang, Chih-Hao; Escudero, Daniel; Jen, Alex K.-Y.; Hsu, Ling-Yang; Chi, Yun; Chemistry of Materials 31 (2018) 6453–; doi:10.1021/acs.chemmater.8b04278

data_4003405
_publ_section_title
;
 Phenyl- and Pyrazolyl-Functionalized Pyrimidine: Versatile Chromophore of
 Bis-Tridentate Ir(III) Phosphors for Organic Light-Emitting Diodes
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6453
_journal_paper_doi               10.1021/acs.chemmater.8b04278
_journal_volume                  31
_journal_year                    2018
_chemical_formula_sum            'C36 H36 F4 Ir N8 O0.5'
_chemical_formula_weight         856.92
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.4855(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9918(5)
_cell_length_b                   24.4505(9)
_cell_length_c                   22.1009(9)
_cell_measurement_reflns_used    9276
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.45
_cell_volume                     7018.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.389
_exptl_absorpt_coefficient_mu    3.866
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       needle
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.165
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         16093
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+7.5866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13559
_reflns_number_total             16093
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm8b04278_si_002.cif
_cod_data_source_block           ic19049
_cod_depositor_comments
;

2025-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C72 H72 F8 Ir2 N16 O'
_cod_original_formula_weight         1713.85
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4003405
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.378
_shelx_estimated_absorpt_t_max   0.568
_shelx_res_checksum              64752
_shelx_hkl_checksum              89187