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_1567459
_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            'C3.35 H4.54 I0.11 N0.22 O0.16'
_chemical_formula_weight         64.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2bh9hn
_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                90
_cell_angle_beta                 93.702(4)
_cell_angle_gamma                90
_cell_formula_units_Z            37
_cell_length_a                   5.4537(5)
_cell_length_b                   38.527(4)
_cell_length_c                   15.1042(15)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      20.67
_cell_measurement_theta_min      2.51
_cell_volume                     3167.0(5)
_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      300(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1363
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            96839
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.083
_exptl_absorpt_coefficient_mu    1.036
_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    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.946
_refine_diff_density_min         -2.057
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5689
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.293
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.1088
_refine_ls_shift/su_max          2.659
_refine_ls_shift/su_mean         0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+31.8482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2553
_refine_ls_wR_factor_ref         0.2799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3830
_reflns_number_total             5689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03343g2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1567459
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              19323
_shelx_hkl_checksum              45008