A novel boron-stereogenic fluorophore with dual-state circular polarization luminescence via a self-dispersing strategy
Yu, Changjiang; Cheng, Chao; Liu, Zhangzhan; Ni, Zhigang; Zhao, Zujin; Lu, Hua; Hao, Erhong; Jiao, Lijuan; Chemical Science 16 (2025) 7971–7980; doi:10.1039/D5SC01025J

data_1574277
_publ_section_title
;
 A novel boron-stereogenic fluorophore with dual-state circular
 polarization luminescence via a self-dispersing strategy
;
_journal_issue                   18
_journal_name_full               'Chemical Science'
_journal_page_first              7971
_journal_page_last               7980
_journal_paper_doi               10.1039/D5SC01025J
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C38 H27 B2 N3 O2 S1.002'
_chemical_formula_sum            'C38 H27 B2 N3 O2 S'
_chemical_formula_weight         611.38
_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   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc29199z
_audit_creation_date             2021-10-03
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2021-10-19 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.397(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.2198(9)
_cell_length_b                   9.7169(3)
_cell_length_c                   23.8263(7)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      73.95
_cell_measurement_theta_min      3.12
_cell_volume                     6552.5(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63588
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.718
_diffrn_reflns_theta_min         3.123
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1142 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.8133.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       cube
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6707
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0673P)^2^+2.0711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5334
_reflns_number_total             6707
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01025j2.cif
_cod_data_source_block           1g
_cod_depositor_comments
'Adding full bibliography for 1574271--1574277.cif.'
_cod_database_code               1574277
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.892
_shelx_estimated_absorpt_t_min   0.834
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C4, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: S1B(0.26705)
5.a Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C00Z(H00Z), C2(H2), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16), C016(H016), C017(H017), C17(H17), C18(H18), C19(H19), C019(H019),
 C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C1(H1)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              54469
_shelx_fab_checksum              40797
_olex2_submission_special_instructions 'No special instructions were received'