[5]Helicene-Based Chiral Triarylboranes with Large Luminescence Dissymmetry Factor Over 10-2 Level: Synthesis and Design Strategy via Isomeric Tuning of Steric Substitutions
Zhao, Fei; Zhao, Jingyi; Wang, Yu; Liu, Hou-Ting; Shang, Qinghai; Wang, Nan; Yin, Xiaodong; Zheng, Xiaoyan; Chen, Pangkuan; Dalton Transactions  (2022) –; doi:10.1039/D2DT00677D

data_7709844
_publ_section_title
;
 [5]Helicene-Based Chiral Triarylboranes with Large Luminescence
 Dissymmetry Factor Over 10-2 Level: Synthesis and Design Strategy via
 Isomeric Tuning of Steric Substitutions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00677D
_journal_year                    2022
_chemical_formula_sum            'C66 H56 B N'
_chemical_formula_weight         873.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc28ln7s
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-14 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.974(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4824(4)
_cell_length_b                   42.596(2)
_cell_length_c                   8.6068(5)
_cell_measurement_reflns_used    6160
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.39
_cell_volume                     2746.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            33139
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.592
_diffrn_reflns_theta_min         2.680
_diffrn_source                   MoK\a
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       0.010(3)
_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   0.688
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         12081
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.688
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1999
_reflns_Friedel_coverage         0.974
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                7544
_reflns_number_total             12081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00677d2.cif
_cod_data_source_block           mo_210108_zf_2_0m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2746.4(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7709844
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              27462
_shelx_hkl_checksum              50160
_shelx_fab_checksum              34284