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_1574275
_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         'C54 H40 B4 N6 O4, 0.8[CH2Cl2]'
_chemical_formula_sum            'C54 H40 B4 N6 O4'
_chemical_formula_weight         880.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-10-05
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-10-06 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                63.503(19)
_cell_angle_beta                 76.50(2)
_cell_angle_gamma                65.205(19)
_cell_formula_units_Z            3
_cell_length_a                   15.483(5)
_cell_length_b                   16.607(5)
_cell_length_c                   18.455(5)
_cell_measurement_reflns_used    6224
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      55.562
_cell_measurement_theta_min      2.679
_cell_volume                     3849(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39970
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        63.013
_diffrn_reflns_theta_max         63.013
_diffrn_reflns_theta_min         2.680
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0814 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.8053.
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    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1374
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1137
_refine_ls_number_reflns         12377
_refine_ls_number_restraints     907
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1831
_refine_ls_R_factor_gt           0.0830
_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^)+(0.1701P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.3057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4955
_reflns_number_total             12377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01025j2.cif
_cod_data_source_block           2c
_cod_depositor_comments
'Adding full bibliography for 1574271--1574277.cif.'
_cod_database_code               1574275
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 O3, C30, N4, B3, N5, C24, N6, B4, C22, C23, O5, C66, N7, B5, N8, N9, C60, C61,
  O4, B4, C58, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C31A \\sim C32A
\\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37 \\sim C38 \\sim C39 \\sim
C40 \\sim C41 \\sim C42 \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A
\\sim C42A \\sim B4: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C49A \\sim C50A
\\sim C51A \\sim C52A \\sim C53A \\sim C54A \\sim B2 \\sim C43 \\sim C44 \\sim
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C43A \\sim C44A \\sim C45A \\sim C46A
\\sim C47A \\sim C48A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Same fragment restrains
{B2, C43A, C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A, C52A, C53A, C54A}
sigma for 1-2: 0.01, 1-3: 0.01
as in
{B2, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52, C53, C54}
{B4, C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A}
sigma for 1-2: 0.01, 1-3: 0.01
as in
{B4, C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42}
5. Others
 Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=
 Sof(H42A)=1-FVAR(1)
 Sof(C31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=FVAR(1)
 Sof(C43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=
 Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(C50A)=Sof(H50A)=
 Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=
 Sof(H54A)=1-FVAR(2)
 Sof(C43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=
 Sof(H47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=
 Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C1(H1), C2(H2), C3(H3),
 C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C26(H26), C27(H27), C28(H28),
  C29(H29), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A),
 C38A(H38A), C39A(H39A), C40A(H40A), C41A(H41A), C42A(H42A), C44A(H44A),
 C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A), C50A(H50A), C51A(H51A),
 C52A(H52A), C53A(H53A), C54A(H54A), C00W(H00W), C018(H018), C55(H55), C56(H56),
  C57(H57), C59(H59), C62(H62), C63(H63), C64(H64), C65(H65), C68(H68),
 C69(H69), C70(H70), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77),
  C78(H78)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 100 electrons were 
found in a volume of 608\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
0.8[CH2Cl2] per Asymmetric Unit 
which account for 101 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              64577
_shelx_fab_checksum              79568
_olex2_submission_special_instructions 'No special instructions were received'