Thermally Activated Delayed Fluorescence and Room-Temperature Phosphorescence in Asymmetric Phenoxazine-Quinoline (D2–A) Conjugates and Dual Electroluminescence
Dey, Suvendu; Hasan, Monirul; Shukla, Atul; Acharya, Nirmalya; Upadhyay, Manoj; Lo, Shih-Chun; Namdas, Ebinazar B.; Ray, Debdas; The Journal of Physical Chemistry C 126 (2022) 5649–5657; doi:10.1021/acs.jpcc.2c00512

data_1566738
_publ_section_title
;
 Thermally Activated Delayed Fluorescence and Room-Temperature
 Phosphorescence in Asymmetric Phenoxazine-Quinoline (D2--A) Conjugates
 and Dual Electroluminescence
;
_journal_issue                   12
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              5649
_journal_page_last               5657
_journal_paper_doi               10.1021/acs.jpcc.2c00512
_journal_volume                  126
_journal_year                    2022
_chemical_formula_sum            'C46 H31 N3 O2'
_chemical_formula_weight         657.74
_chemical_melting_point          308
_chemical_name_common
10,10'-(7-methyl-2,4-diphenylquinoline-6,8-diyl)bis(10H-phenoxazine)
_chemical_name_systematic
10,10'-(7-methyl-2,4-diphenylquinoline-6,8-diyl)bis(10H-phenoxazine)
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.479(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1514(12)
_cell_length_b                   26.995(2)
_cell_length_c                   10.6400(10)
_cell_measurement_reflns_used    4259
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.27
_cell_volume                     3442.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            65256
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         1.859
_diffrn_source                   X-ray
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             1518
_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.468
_exptl_crystal_size_min          0.392
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0115(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0671
_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^)+(0.1000P)^2^+0.4521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.2335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3453
_reflns_number_total             7092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp2c00512_si_002.cif
_cod_data_source_block           DPQM
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3442.6(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        C46H31N3O2
_cod_database_code               1566738
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              22680
_shelx_hkl_checksum              52756