Unravelling Supramolecular Features and Opto-electronic Properties of Binary Charge Transfer Cocrystal of Blue Fluorescent Di-carbazole and TFT
Mandal, Arkalekha; Nath, Bhaskar; CrystEngComm  (2022) –; doi:10.1039/D2CE00555G

data_7245387
_publ_section_title
;
 Unravelling Supramolecular Features and Opto-electronic Properties of
 Binary Charge Transfer Cocrystal of Blue Fluorescent Di-carbazole and TFT
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00555G
_journal_year                    2022
_chemical_formula_sum            'C52 H24 F8 N6'
_chemical_formula_weight         884.77
_chemical_name_common            JHP-20210114
_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_update_record
;
2021-01-27 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                98.887(5)
_cell_angle_beta                 106.858(5)
_cell_angle_gamma                108.238(4)
_cell_formula_units_Z            2
_cell_length_a                   11.6287(12)
_cell_length_b                   12.9682(14)
_cell_length_c                   15.0674(14)
_cell_measurement_reflns_used    8856
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.1305
_cell_measurement_theta_min      2.3892
_cell_volume                     1988.7(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2016.5.0.1'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            66956
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0452P)^2^+0.6229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                6718
_reflns_number_total             10049
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00555g2.cif
_cod_data_source_block           CBPTFT
_cod_database_code               7245387
_shelx_res_checksum              11169
_shelx_hkl_checksum              27269