Revisiting organic charge-transfer cocrystals for wide-range tunable, ambient phosphorescence.
Kongasseri, Anju Ajayan; Ansari, Shagufi Naz; Garain, Swadhin; Wagalgave, Sopan M.; George, Subi J.; Chemical science 14 (2023) 12548–12553; doi:10.1039/d3sc04001a

data_1570217
_publ_section_title
;
 Revisiting organic charge-transfer cocrystals for wide-range tunable,
 ambient phosphorescence.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              12548
_journal_page_last               12553
_journal_paper_doi               10.1039/d3sc04001a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C4.09 H5.39 Br0.17 N0.26 O0.52 S0.17'
_chemical_formula_weight         85.99
_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_block_doi                 10.5517/ccdc.csd.cc2cq9fv
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-11 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                77.088(7)
_cell_angle_beta                 84.165(7)
_cell_angle_gamma                86.306(7)
_cell_formula_units_Z            23
_cell_length_a                   5.2184(16)
_cell_length_b                   22.132(7)
_cell_length_c                   22.185(7)
_cell_measurement_temperature    303(2)
_cell_volume                     2482.2(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2645
_diffrn_reflns_av_unetI/netI     0.1951
_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       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.890
_exptl_absorpt_coefficient_mu    1.764
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             1030
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: ACN'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.627
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.481
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8754
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.499
_refine_ls_R_factor_all          0.3023
_refine_ls_R_factor_gt           0.1649
_refine_ls_shift/su_max          1.453
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4848
_refine_ls_wR_factor_ref         0.5345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3245
_reflns_number_total             8754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04001a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1570217--1570219.cif.'
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               1570217
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              31202