Significantly Enhanced Afterglow Brightness via Intramolecular Energy Transfer
Liu, Yawei; Li, Yanzhong; Wen, Yue; Su, Xianlong; Xu, Ming; Feng, Wei; Liu, Qian; Li, Fuyou; ACS Materials Letters  (2021) 713–720; doi:10.1021/acsmaterialslett.1c00183

data_4518693
_publ_section_title
;
 Significantly Enhanced Afterglow Brightness via Intramolecular Energy
 Transfer
;
_journal_name_full               'ACS Materials Letters'
_journal_page_first              713
_journal_page_last               720
_journal_paper_doi               10.1021/acsmaterialslett.1c00183
_journal_year                    2021
_chemical_formula_sum            'C41 H32 B F2 N3 O S3'
_chemical_formula_weight         727.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 102.276(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.340(2)
_cell_length_b                   11.3359(8)
_cell_length_c                   12.7570(12)
_cell_measurement_reflns_used    1683
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.82
_cell_measurement_theta_min      4.59
_cell_volume                     3439.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            69327
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.493
_diffrn_reflns_theta_min         3.233
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7403
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+2.5614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6473
_reflns_number_total             7403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tz1c00183_si_007.cif
_cod_data_source_block           ga_91114ba_a
_cod_original_cell_volume        3439.3(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518693
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.643
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              20750
_shelx_hkl_checksum              72276