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_1570218
_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            'C H Br N O'
_chemical_formula_weight         122.94
_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.cc2cwd3s
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-12 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                104.405(13)
_cell_angle_beta                 102.771(12)
_cell_angle_gamma                91.430(13)
_cell_formula_units_Z            22
_cell_length_a                   9.943(5)
_cell_length_b                   10.798(5)
_cell_length_c                   17.670(9)
_cell_measurement_reflns_used    3093
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      18.32
_cell_measurement_theta_min      2.56
_cell_volume                     1785.6(15)
_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      302(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1998
_diffrn_reflns_av_unetI/netI     0.2158
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30299
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.954
_exptl_absorpt_coefficient_mu    12.400
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1254
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.867
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.2519
_refine_ls_R_factor_gt           0.1228
_refine_ls_shift/su_max          1.429
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1357P)^2^+9.0884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2796
_refine_ls_wR_factor_ref         0.3460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2632
_reflns_number_total             6254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04001a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1570217--1570219.cif.'
_cod_original_cell_volume        1785.6(16)
_cod_database_code               1570218
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.214
_shelx_estimated_absorpt_t_max   0.707
_shelx_res_checksum              21127