Isomeric spiro-[acridine-9,9′-fluorene]-2,6-dipyridylpyrimidine based TADF emitters: insights into photophysical behaviors and OLED performances
Ganesan, Paramaguru; Chen, Deng-Gao; Liao, Jia-Ling; Li, Wei-Cheng; Lai, Yi-Ning; Luo, Dian; Chang, Chih-Hao; Ko, Chang-Lun; Hung, Wen-Yi; Liu, Shun-Wei; Lee, Gene-Hsiang; Chou, Pi-Tai; Chi, Yun; Journal of Materials Chemistry C 6 (2018) 10088–; doi:10.1039/C8TC03645D

data_7237487
_publ_section_title
;
 Isomeric spiro-[acridine-9,9&#x2032;-fluorene]-2,6-dipyridylpyrimidine
 based TADF emitters: insights into photophysical behaviors and OLED
 performances
;
_journal_issue                   37
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10088
_journal_paper_doi               10.1039/C8TC03645D
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C46.5 H30.5 Cl4.5 N5'
_chemical_formula_weight         818.78
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-12 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                79.4787(10)
_cell_angle_beta                 74.6313(9)
_cell_angle_gamma                80.1507(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8354(2)
_cell_length_b                   14.5530(4)
_cell_length_c                   16.2452(4)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      72.13
_cell_measurement_theta_min      2.85
_cell_volume                     1963.63(9)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10669
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.189
_diffrn_reflns_theta_min         2.851
_exptl_absorpt_coefficient_mu    3.376
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       needle
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         7689
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0755
_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^)+(0.1263P)^2^+1.9240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2140
_refine_ls_wR_factor_ref         0.2256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6681
_reflns_number_total             7689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc03645d2.cif
_cod_data_source_block           3NPMAF
_cod_original_formula_sum        'C46.50 H30.50 Cl4.50 N5'
_cod_database_code               7237487
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.452
_shelx_estimated_absorpt_t_max   0.911
_shelx_res_checksum              13013