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_1574272
_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         'C36 H17 B2 F18 N3 O2'
_chemical_formula_sum            'C36 H17 B2 F18 N3 O2'
_chemical_formula_weight         887.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-10-06 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.432(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.472(2)
_cell_length_b                   16.178(2)
_cell_length_c                   15.892(2)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    298
_cell_measurement_theta_max      68.05
_cell_measurement_theta_min      2.73
_cell_volume                     3751.3(8)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35612
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         66.000
_diffrn_reflns_theta_min         5.469
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1326 before and 0.0750 after correction.
The Ratio of minimum to maximum transmission is 0.5509.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       cube
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         6357
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0736
_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^)+(0.1537P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2288
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3940
_reflns_number_total             6357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01025j2.cif
_cod_data_source_block           1d
_cod_depositor_comments
'Adding full bibliography for 1574271--1574277.cif.'
_cod_original_cell_volume        3751.2(9)
_cod_database_code               1574272
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 F21, C01P
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F3, F4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(F3)=Sof(F4)=Sof(F6)=Sof(F8)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F16)=Sof(F18)=
 1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F5)=Sof(F7)=Sof(F9)=Sof(F10)=Sof(F14)=Sof(F15)=Sof(F17)=
 FVAR(1)
 Sof(F35)=Sof(F36)=1-FVAR(2)
 Sof(F34)=Sof(F37)=FVAR(2)
 Sof(F19)=Sof(F22)=Sof(F23)=1-FVAR(3)
 Sof(F20)=Sof(F21)=Sof(F24)=FVAR(3)
 Sof(F25)=Sof(F28)=Sof(F31)=1-FVAR(4)
 Sof(F27)=Sof(F30)=Sof(F32)=FVAR(4)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C16(H16), C18(H18), C24(H24), C26(H26), C28(H28), C30(H30)
;
_shelx_res_checksum              9349
_olex2_submission_special_instructions 'No special instructions were received'