Efficient Organic Light-Emitting Transistors Based on High-Quality Ambipolar Single Crystals.
Wan, Yuejuan; Deng, Jian; Wu, Wanling; Zhou, Jiadong; Niu, Quan; Li, Haoyuan; Yu, Huakang; Gu, Cheng; Ma, Yuguang; ACS applied materials & interfaces 12 (2020) 43976–43983; doi:10.1021/acsami.0c12842

data_4518050
_publ_section_title
;
 Efficient Organic Light-Emitting Transistors Based on High-Quality
 Ambipolar Single Crystals.
;
_journal_issue                   39
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              43976
_journal_page_last               43983
_journal_paper_doi               10.1021/acsami.0c12842
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C24 H14 N2 S2'
_chemical_formula_sum            'C24 H14 N2 S2'
_chemical_formula_weight         394.49
_chemical_name_common            NBTA
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.683(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.95686(16)
_cell_length_b                   4.79577(13)
_cell_length_c                   28.1400(7)
_cell_measurement_reflns_used    3039
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2670
_cell_measurement_theta_min      3.1800
_cell_volume                     935.71(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -50.00   6.00   0.50    0.50    --    0.00 -57.00-150.00  112
  2  \w    -52.00   7.00   0.50    0.50    --    0.00 -19.00 -60.00  118
  3  \w    -12.00  34.00   0.50    0.50    --    0.00  57.00   0.00   92
  4  \w    -38.00 -11.00   0.50    0.50    --  -98.80  19.00 150.00   54
  5  \w   -107.00 -17.00   0.50    0.50    --  -98.80  19.00  60.00  180
  6  \w   -108.00 -67.00   0.50    0.50    --  -98.80  72.00 -30.00   82
  7  \w    -56.00 -15.00   0.50    0.50    --  -98.80  38.00 120.00   82
  8  \w   -104.00 -78.00   0.50    0.50    --  -98.80  38.00 120.00   52
  9  \w    -41.00 -15.00   0.50    0.50    --  -98.80  72.00 -30.00   52
 10  \w   -111.00 -86.00   0.50    0.50    --  -98.80  72.00  30.00   50
 11  \w   -102.00 -45.00   0.50    0.50    --  -98.80  72.00  60.00  114
 12  \w   -113.00 -46.00   0.50    0.50    --  -98.80  19.00 150.00  134
 13  \w   -110.00 -30.00   0.50    0.50    --  -98.80  57.00-150.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2138887000
_diffrn_orient_matrix_UB_12      0.0207193000
_diffrn_orient_matrix_UB_13      0.0099795000
_diffrn_orient_matrix_UB_21      0.0578393000
_diffrn_orient_matrix_UB_22      -0.0068448000
_diffrn_orient_matrix_UB_23      0.0540234000
_diffrn_orient_matrix_UB_31      0.0151076000
_diffrn_orient_matrix_UB_32      0.3205827000
_diffrn_orient_matrix_UB_33      0.0005295000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3705
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.551
_diffrn_reflns_theta_min         3.151
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    2.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0739P)^2^+0.4246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1749
_reflns_number_total             1825
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c12842_si_002.cif
_cod_data_source_block           nbta
_cod_depositor_comments          'Adding full bibliography for 4518050.cif.'
_cod_database_code               4518050
_reflns_odcompleteness_completeness 98.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C008(H008), C009(H009), C00B(H00B), C00C(H00C),
 C00E(H00E)
;
_shelx_res_checksum              82278
_shelx_hkl_checksum              30812
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.872
_oxdiff_exptl_absorpt_empirical_full_min 0.563