Unravelling the fluorescence and semiconductor properties of a new coronene:TCNB charge transfer cocrystal polymorph
Mandal, Arkalekha; Kim, Youngmee; Kim, Sung-Jin; Park, JaeHong; CrystEngComm 23 (2021) 7132–7140; doi:10.1039/D1CE00741F

data_7243492
_publ_section_title
;
 Unravelling the fluorescence and semiconductor properties of a new
 coronene:TCNB charge transfer cocrystal polymorph
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7132
_journal_page_last               7140
_journal_paper_doi               10.1039/D1CE00741F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C39 H15 N6'
_chemical_formula_weight         567.57
_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-2013
_audit_update_record
;
2021-05-20 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                78.231(12)
_cell_angle_beta                 89.490(13)
_cell_angle_gamma                77.581(13)
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_cell_length_b                   9.9861(19)
_cell_length_c                   19.292(3)
_cell_measurement_reflns_used    2562
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.4320
_cell_measurement_theta_min      2.1581
_cell_volume                     1347.6(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
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_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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  0.1593
_diffrn_reflns_av_unetI/netI     0.1589
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
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_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44940
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.544
_diffrn_reflns_theta_min         2.134
_exptl_absorpt_coefficient_mu    0.085
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_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       neddle
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.343
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_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0663
_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^)+(0.0421P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3212
_reflns_number_total             6812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00741f2.cif
_cod_data_source_block           CocrystalI
_cod_depositor_comments          'Adding full bibliography for 7243492.cif.'
_cod_original_cell_volume        1347.5(4)
_cod_database_code               7243492
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.998
_shelxl_version_number           2013-4
_shelx_res_checksum              42600