Hydrogen bond-modulated molecular packing and its applications in high-performance non-doped organic electroluminescence
Shi, Yizhong; Wang, Kai; Tsuchiya, Youichi; Liu, Wei; Komino, Takeshi; Fan, Xiaochun; Sun, Dianming; Dai, Gaole; Chen, Jiaxiong; Zhang, Ming; Zheng, Caijun; Xiong, Shiyun; Ou, Xuemei; Yu, Jia; Jie, Jiansheng; Lee, Chun-Sing; Adachi, Chihaya; Zhang, Xiaohong; Materials Horizons 7 (2020) 2734–2740; doi:10.1039/D0MH00952K

data_1558855
_publ_section_title
;
 Hydrogen bond-modulated molecular packing and its applications in
 high-performance non-doped organic electroluminescence
;
_journal_issue                   10
_journal_name_full               'Materials Horizons'
_journal_page_first              2734
_journal_page_last               2740
_journal_paper_doi               10.1039/D0MH00952K
_journal_volume                  7
_journal_year                    2020
_chemical_formula_moiety         'C33 H22 N4 O, C4 H8 O'
_chemical_formula_sum            'C37 H30 N4 O2'
_chemical_formula_weight         562.65
_chemical_name_systematic
'10-(4-([3,2':6',3''-terpyridin]-4'-yl) phenyl)-10H-phenoxazine'
_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-2017/1
_audit_update_record
;
2020-01-07 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                71.713(2)
_cell_angle_beta                 82.118(2)
_cell_angle_gamma                73.527(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7779(3)
_cell_length_b                   12.5445(4)
_cell_length_c                   14.1754(5)
_cell_measurement_reflns_used    8524
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1173
_cell_measurement_theta_min      2.9255
_cell_volume                     1419.26(9)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.1'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Instrument Service vV6.2.1'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20407
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.181
_diffrn_reflns_theta_min         2.925
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SAINT V8.37A (Bruker AXS Inc., 2015)'
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.6942
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6253
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0732
_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^)+(0.1002P)^2^+1.8986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4646
_reflns_number_total             6253
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0mh00952k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1558853--1558855.cif.'
_cod_database_code               1558855
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.996
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              86340