A New Molecular Design Based on Thermally Activated Delayed Fluorescence for Highly Efficient Organic Light Emitting Diodes.
Rajamalli, Pachaiyappan; Senthilkumar, Natarajan; Gandeepan, Parthasarathy; Huang, Pei-Yun; Huang, Min-Jie; Ren-Wu, Chen-Zheng; Yang, Chi-Yu; Chiu, Ming-Jui; Chu, Li-Kang; Lin, Hao-Wu; Cheng, Chien-Hong; Journal of the American Chemical Society 138 (2016) 628–634; doi:10.1021/jacs.5b10950

data_4124841
_publ_section_title
;
 A New Molecular Design Based on Thermally Activated Delayed Fluorescence
 for Highly Efficient Organic Light Emitting Diodes.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              628
_journal_page_last               634
_journal_paper_doi               10.1021/jacs.5b10950
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C52 H55 N3 O'
_chemical_formula_weight         737.99
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 93.0260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3143(3)
_cell_length_b                   19.5553(4)
_cell_length_c                   13.7512(2)
_cell_measurement_reflns_used    5402
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.2445
_cell_measurement_theta_min      2.7123
_cell_volume                     4380.94(14)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  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 0.953
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_laue_measured_fraction_full 0.953
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_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            29531
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.660
_diffrn_reflns_theta_min         2.712
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_correction_T_min  0.8437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lump
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.20
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_refine_ls_extinction_coef       0.00139(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         7571
_refine_ls_number_restraints     522
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0884P)^2^+0.4609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5584
_reflns_number_total             7571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b10950_si_002.cif
_cod_data_source_block           140121_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4124841.cif.
;
_cod_database_code               4124841
_shelxl_version_number           2014/6
_shelx_res_checksum              29322
_shelx_hkl_checksum              43145