Multi-resonance emitters with room-temperature phosphorescence in amorphous state and excited by visible light.
Du, Baoyun; Wu, Yuliang; Wang, Xingdong; Tian, Hongkun; Shao, Shiyang; Wang, Lixiang; Chemical science 15 (2024) 19432–19442; doi:10.1039/d4sc05383d

data_1572935
_publ_section_title
;
 Multi-resonance emitters with room-temperature phosphorescence in
 amorphous state and excited by visible light.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              19432
_journal_page_last               19442
_journal_paper_doi               10.1039/d4sc05383d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C42 H34 B N S4'
_chemical_formula_sum            'C42 H34 B N S4'
_chemical_formula_weight         691.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-02-03 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.306(6)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   50.501(11)
_cell_length_b                   14.437(3)
_cell_length_c                   20.652(5)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      34.200
_cell_measurement_theta_min      2.388
_cell_volume                     14121(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            116587
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.896
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5792
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         12471
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0981P)^2^+16.3545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.2362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6425
_reflns_number_total             12471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05383d4.cif
_cod_data_source_block           bs2
_cod_depositor_comments
'Adding full bibliography for 1572931--1572936.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1572935
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              38576
_shelx_hkl_checksum              96944