Boosting quantum yields and circularly polarized luminescence of penta- and hexahelicenes by doping with two BN-groups.
Appiarius, Yannik; Míguez-Lago, Sandra; Puylaert, Pim; Wolf, Noah; Kumar, Sourabh; Molkenthin, Martin; Miguel, Delia; Neudecker, Tim; Juríček, Michal; Campaña, Araceli G; Staubitz, Anne; Chemical science 15 (2024) 466–476; doi:10.1039/d3sc02685j

data_1570196
_publ_section_title
;
 Boosting quantum yields and circularly polarized luminescence of penta-
 and hexahelicenes by doping with two BN-groups.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              466
_journal_page_last               476
_journal_paper_doi               10.1039/d3sc02685j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '0.5(C H2 Cl2), C38 H32 B2 N4'
_chemical_formula_sum            'C38.5 H33 B2 Cl N4'
_chemical_formula_weight         608.76
_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   mixed
_audit_creation_date             2022-10-07
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-10 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                86.550(4)
_cell_angle_beta                 86.961(4)
_cell_angle_gamma                69.776(4)
_cell_formula_units_Z            4
_cell_length_a                   13.0913(14)
_cell_length_b                   14.9897(16)
_cell_length_c                   19.698(2)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.48
_cell_volume                     3618.4(7)
_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      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            112802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.590
_diffrn_reflns_theta_min         2.005
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9539
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1295 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.9539.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       plate
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         18466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0610
_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^)+(0.0607P)^2^+3.0237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12747
_reflns_number_total             18466
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc02685j3.cif
_cod_data_source_block           appiariusy220926_0m
_cod_depositor_comments
'Adding full bibliography for 1570192--1570197.cif.'
_cod_original_cell_volume        3618.3(7)
_cod_original_formula_sum        'C38.50 H33 B2 Cl N4'
_cod_database_code               1570196
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.947
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B)
2.b Aromatic/amide H refined with riding coordinates:
 C55(H55), C61(H61), C6(H6), C53(H53), C52(H52), C59(H59), C30(H30), C50(H50),
 C17(H17), C15(H15), C32(H32), C14(H14), C49(H49), C47(H47), C44(H44), C12(H12),
  C46(H46), C21(H21), C11(H11), C8(H8), C9(H9), C70(H70), C23(H23), C68(H68)
2.c Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C36(H36A,H36B,H36C), C34(H34A,H34B,H34C), C63(H63A,H63B,
 H63C), C25(H25A,H25B,H25C), C74(H74A,H74B,H74C), C64(H64A,H64B,H64C), C27(H27A,
 H27B,H27C), C72(H72A,H72B,H72C), C35(H35A,H35B,H35C), C73(H73A,H73B,H73C),
 C26(H26A,H26B,H26C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              39670
_shelx_fab_checksum              85523
_olex2_submission_special_instructions 'No special instructions were received'