Pyridine-Carbonitrile-Carbazole-Based Delayed Fluorescence Materials with Highly Congested Structures and Excellent OLED Performance.
Jayakumar, Jayachandran; Wu, Tien-Lin; Huang, Min-Jie; Huang, Pei-Yun; Chou, Tsu-Yu; Lin, Hao-Wu; Cheng, Chien-Hong; ACS applied materials & interfaces 11 (2019) 21042–21048; doi:10.1021/acsami.9b04664

data_4514569
_publ_section_title
;
 Pyridine-Carbonitrile-Carbazole-Based Delayed Fluorescence Materials with
 Highly Congested Structures and Excellent OLED Performance.
;
_journal_issue                   23
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              21042
_journal_page_last               21048
_journal_paper_doi               10.1021/acsami.9b04664
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C85 H84 N6'
_chemical_formula_weight         1189.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                78.505(2)
_cell_angle_beta                 80.157(2)
_cell_angle_gamma                71.752(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3627(5)
_cell_length_b                   16.5069(6)
_cell_length_c                   19.3243(7)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.8810
_cell_measurement_theta_min      2.6306
_cell_volume                     3645.0(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_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  0.0297
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60653
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         1.858
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.9149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lump
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         14862
_refine_ls_number_restraints     390
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+0.4381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9704
_reflns_number_total             14862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b04664_si_003.cif
_cod_data_source_block           171107_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4514569
_shelxl_version_number           2014/6
_shelx_res_checksum              96683
_shelx_hkl_checksum              13924