Evolution of pure hydrocarbon hosts: simpler structure, higher performance and universal application in RGB phosphorescent organic light-emitting diodes
Wang, Qiang; Lucas, Fabien; Quinton, Cassandre; Qu, Yang-Kun; Rault-Berthelot, Joëlle; Jeannin, Olivier; Yang, Sheng-Yi; Kong, Fan-Cheng; Kumar, Sarvendra; Liao, Liang-Sheng; Poriel, Cyril; Jiang, Zuo-Quan; Chemical Science 11 (2020) 4887–4894; doi:10.1039/D0SC01238F

data_1558011
_publ_section_title
;
 Evolution of pure hydrocarbon hosts: simpler structure, higher
 performance and universal application in RGB phosphorescent organic
 light-emitting diodes
;
_journal_issue                   19
_journal_name_full               'Chemical Science'
_journal_page_first              4887
_journal_page_last               4894
_journal_paper_doi               10.1039/D0SC01238F
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C37 H24'
_chemical_formula_sum            'C37 H24'
_chemical_formula_weight         468.56
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-11-15T14:59:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-02-29 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.273(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6398(11)
_cell_length_b                   9.5620(6)
_cell_length_c                   16.8786(11)
_cell_measurement_reflns_used    1807
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.31
_cell_measurement_theta_min      2.47
_cell_measurement_wavelength     0.71073
_cell_volume                     2578.0(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.006199
_diffrn_orient_matrix_UB_12      0.010243
_diffrn_orient_matrix_UB_13      0.060382
_diffrn_orient_matrix_UB_21      -0.044135
_diffrn_orient_matrix_UB_22      0.074172
_diffrn_orient_matrix_UB_23      -0.012171
_diffrn_orient_matrix_UB_31      -0.043967
_diffrn_orient_matrix_UB_32      -0.073012
_diffrn_orient_matrix_UB_33      -0.003894
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.1343
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17443
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.473
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1906
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0565P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0
_reflns_number_gt                2428
_reflns_number_total             5857
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01238f2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;Adding full bibliography for 1558010--1558012.cif.

 Adding full bibliography for 1558010--1558012.cif.
;
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               1558011
_shelx_res_checksum              66177
_shelx_hkl_checksum              89740