B ← N Lewis pair fusion of [6]helicene: one way to integrate circularly polarized luminescence with two-photon absorption.
Wang, Min; Liu, Zhi-Qiang; Zhao, Cui-Hua; Chemical science 17 (2026) 6426–6437; doi:10.1039/d5sc08697c

data_1576447
_publ_section_title
;
 B &#x2190; N Lewis pair fusion of [6]helicene: one way to integrate
 circularly polarized luminescence with two-photon absorption.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              6426
_journal_page_last               6437
_journal_paper_doi               10.1039/d5sc08697c
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C H Cl3, C61 H31 B F10 N2'
_chemical_formula_sum            'C62 H32 B Cl3 F10 N2'
_chemical_formula_weight         1112.05
_chemical_name_systematic        NFBPy-HC
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-16 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.797(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.5353(16)
_cell_length_b                   13.9114(7)
_cell_length_c                   12.6024(7)
_cell_measurement_reflns_used    7458
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      68.132
_cell_measurement_theta_min      3.221
_cell_volume                     4810.5(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            33302
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         1.610
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.468
_exptl_absorpt_correction_T_max  0.1665
_exptl_absorpt_correction_T_min  0.0611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1724 before and 0.0994 after correction.
The Ratio of minimum to maximum transmission is 0.3670.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       needle
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.007
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         8425
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.1067
_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^)+(0.2000P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2976
_refine_ls_wR_factor_ref         0.3242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6474
_reflns_number_total             8425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08697c2.cif
_cod_data_source_block           cu_241209d
_cod_depositor_comments
'Adding full bibliography for 1576446--1576447.cif.'
_cod_database_code               1576447
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.887
_shelx_estimated_absorpt_t_min   0.756
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cl1-C62 \\sim Cl2-C62 \\sim Cl3-C62
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim C1 \\sim C2 \\sim C3 \\sim C4
\\sim C5 \\sim C6: within 2A with sigma of 0.004 and sigma for terminal atoms
of 0.001 within 2A
N2 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim
C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.001 within 2A
4.a Ternary CH refined with riding coordinates:
 C62(H62)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C20(H20), C23(H23), C24(H24), C26(H26),
 C27(H27), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40),
  C41(H41), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51),
 C52(H52), C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C59(H59), C60(H60),
  C61(H61)
;
_shelx_res_checksum              89512
_olex2_submission_special_instructions 'No special instructions were received'