Lamellar Organic Light-Emitting Crystals Exhibiting Spectral Gain and 3.6% External Quantum Efficiency in Transistors
Liu, Liqun; Cai, Chang; Zhang, Zejian; Zhang, Shitong; Deng, Jian; Yang, Bing; Gu, Cheng; Ma, Yuguang; ACS Materials Letters  (2021) 428–432; doi:10.1021/acsmaterialslett.1c00056

data_4518576
_publ_section_title
;
 Lamellar Organic Light-Emitting Crystals Exhibiting Spectral Gain and
 3.6% External Quantum Efficiency in Transistors
;
_journal_name_full               'ACS Materials Letters'
_journal_page_first              428
_journal_page_last               432
_journal_paper_doi               10.1021/acsmaterialslett.1c00056
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_iupac          'C32 H20 N2'
_chemical_formula_structural     'C32 H20 N2'
_chemical_formula_sum            'C16 H10 N'
_chemical_formula_weight         216.25
_chemical_name_common            PBNA
_chemical_name_systematic
(2Z,2'Z)-3,3'-(1,4-phenylene)bis(2-(naphthalen-2-yl)acrylonitrile)
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/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             2020-12-09T15:16:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(17)
_cell_angle_beta                 92.60(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            8
_cell_length_a                   7.1310(17)
_cell_length_b                   6.7157(11)
_cell_length_c                   45.990(17)
_cell_measurement_reflns_used    1915
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.95
_cell_measurement_theta_min      5.79
_cell_measurement_wavelength     1.54178
_cell_volume                     2200.2(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction
'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015), SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'quarter \C-circle diffractometer'
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'phi or omega oscillation scans'
_diffrn_orient_matrix_UB_11      0.044308
_diffrn_orient_matrix_UB_12      -0.175723
_diffrn_orient_matrix_UB_13      0.020714
_diffrn_orient_matrix_UB_21      -0.018768
_diffrn_orient_matrix_UB_22      0.1382
_diffrn_orient_matrix_UB_23      0.026424
_diffrn_orient_matrix_UB_31      -0.210971
_diffrn_orient_matrix_UB_32      -0.049545
_diffrn_orient_matrix_UB_33      0.000378
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            8299
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.854
_diffrn_reflns_theta_min         5.778
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2166
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.427
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.1195
_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^)+(0.1797P)^2^+6.2291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3048
_refine_ls_wR_factor_ref         0.3421
_reflns_Friedel_coverage         0
_reflns_number_gt                1418
_reflns_number_total             2166
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tz1c00056_si_002.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4518576
_shelx_res_checksum              70995
_shelx_hkl_checksum              41168