Room Temperature Charge-Transfer Phosphorescence from Organic Donor-Acceptor Co-Crystals
Garain, Swadhin; Ansari, Shagufi Shagufi Naz; Kongasseri, Anju; GARAIN, BIDHAN CHANDRA; Pati, Swapan K.; George, Subi J.; Chemical Science  (2022) –; doi:10.1039/D2SC03343G

data_1567460
_publ_section_title
;
 Room Temperature Charge-Transfer Phosphorescence from Organic
 Donor-Acceptor Co-Crystals
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC03343G
_journal_year                    2022
_chemical_formula_sum            'C4 H5 Br0.12 I0.12 N0.25 O0.5'
_chemical_formula_weight         90.43
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2bgv5v
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-06 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                79.981(3)
_cell_angle_beta                 82.483(2)
_cell_angle_gamma                89.991(2)
_cell_formula_units_Z            8
_cell_length_a                   5.6900(4)
_cell_length_b                   8.3410(6)
_cell_length_c                   17.5111(12)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.38
_cell_volume                     811.16(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24223
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.383
_exptl_absorpt_coefficient_mu    2.255
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Stronge absorber'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Flack x determined using 1989 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.502(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5650
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.429
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0881P)^2^+1.6411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1570
_reflns_Friedel_coverage         0.986
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                4582
_reflns_number_total             5650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03343g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_formula_sum        'C4 H5 Br0.12 I0.12 N0.25 O0.50'
_cod_database_code               1567460
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.625
_shelx_estimated_absorpt_t_max   0.858
_shelx_res_checksum              40273
_shelx_hkl_checksum              88287