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_1570197
_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         'C36 H32 B2 Br2 N2'
_chemical_formula_sum            'C36 H32 B2 Br2 N2'
_chemical_formula_weight         674.07
_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
_audit_creation_date             2022-10-10
_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                90
_cell_angle_beta                 108.440(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.8649(9)
_cell_length_b                   12.8104(8)
_cell_length_c                   22.9768(11)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.42
_cell_volume                     6105.3(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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            108189
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_min         2.224
_exptl_absorpt_coefficient_mu    2.684
_exptl_absorpt_correction_T_max  0.3261
_exptl_absorpt_correction_T_min  0.1251
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1567 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.3836.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.505
_exptl_crystal_size_mid          0.449
_exptl_crystal_size_min          0.108
_refine_diff_density_max         1.728
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00052(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         15165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0294P)^2^+8.8008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11358
_reflns_number_total             15165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc02685j3.cif
_cod_data_source_block           appiariusy220922_0m
_cod_depositor_comments
'Adding full bibliography for 1570192--1570197.cif.'
_cod_database_code               1570197
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Br1A(0.4) Br1(0.6) Br4(0.1) Br4A(0.9)
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C53(H53), C57(H57), C8(H8), C59(H59), C11(H11), C45(H45), C51(H51),
 C23(H23), C12(H12), C21(H21), C48(H48), C15(H15), C17(H17), C44(H44), C32(H32),
  C9(H9), C68(H68), C47(H47), C30(H30), C14(H14), C42(H42), C66(H66), C50(H50)
3.b Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C72(H72A,H72B,H72C), C34(H34A,H34B,H34C), C63(H63A,H63B,
 H63C), C36(H36A,H36B,H36C), C62(H62A,H62B,H62C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C70(H70A,H70B,H70C), C27(H27A,H27B,H27C), C71(H71A,H71B,H71C),
 C35(H35A,H35B,H35C)
;
_shelx_res_checksum              89727
_olex2_submission_special_instructions 'No special instructions were received'