Room-temperature phosphorescence in crystalline bifurcating halogen⋯halogen synthon containing chromophore.
Sujilkumar, Suvarna; Kalyani, Agaja; Hariharan, Mahesh; Chemical communications (Cambridge, England) 61 (2025) 5463–5466; doi:10.1039/d5cc00496a

data_7134322
_publ_section_title
;
 Room-temperature phosphorescence in crystalline bifurcating
 halogen&#x22ef;halogen synthon containing chromophore.
;
_journal_issue                   29
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5463
_journal_page_last               5466
_journal_paper_doi               10.1039/d5cc00496a
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C24 H12 Br4'
_chemical_formula_sum            'C24 H12 Br4'
_chemical_formula_weight         619.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-01-03 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9052(3)
_cell_length_b                   12.3181(4)
_cell_length_c                   22.0431(6)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      3.17
_cell_volume                     2146.49(12)
_computing_cell_refinement       'SAINT V8.5.0.27 (Bruker AXS LLC, 2023)'
_computing_data_collection
'Bruker APEX5 v2023.9-0'(Bruker AXS Inc., 2023)'
_computing_data_reduction        'SAINT V8.5.0.27 (Bruker AXS LLC, 2023)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'APEX5 v2023.9-0 (Bruker AXS Inc., 2023)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      301(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest Photon III C14 Detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43873
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.577
_diffrn_source                   Microfocus
_exptl_absorpt_coefficient_mu    7.507
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_meas      1.918
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
;
 Flack x determined using 2769 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7343
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0367P)^2^+0.4371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.940
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                6463
_reflns_number_total             7343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00496a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7134322.cif.'
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7134322
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.228
_shelx_estimated_absorpt_t_max   0.715
_shelx_res_checksum              11977
_shelx_hkl_checksum              74597